https://scidata.unf.edu/facet/00012426
generated at: 2022-12-12 18:56:34.022755
version: 2

SciData JSON-LD chemical twin file for 4-amino-N,N-dimethylbenzenesulfonamide
type: scidataFramework
uid: chalklab_chemtwin_BABGMPQXLCJMSK-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/BABGMPQXLCJMSK-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_26833
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: 4-amino-N,N-dimethylbenzenesulfonamide
iupacname: 4-amino-N,N-dimethylbenzenesulfonamide
formula: C8H12N2O2S
molweight: 200.26
monoisotopicmass: 200.062
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
inchikey: BABGMPQXLCJMSK-UHFFFAOYSA-N
csmiles: O=S(=O)(C1=CC=C(N)C=C1)N(C)C
ismiles: CN(C)S(=O)(=O)c1ccc(N)cc1
casrn: 1709-59-7
pubchem: 74369
dsstox: DTXSID5061902

descriptor
type: CHEMINF_000123
heavy atom: 13
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 4
h bond donor: 1
rotatable bond: 2
covalent unit: 1
tautomers: -1
aromatic rings: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0000031
chemont: CHEMONTID:0001925
chemont: CHEMONTID:0000284
chemont: CHEMONTID:0001585
chemont: CHEMONTID:0002450
chemont: CHEMONTID:0003137
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004233
chemont: CHEMONTID:0004557

1
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

4
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

5
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 3.0000
ycoord: 1.4050
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

2
type: CHEBI_33250
element: element/2/
xcoord: 4.0000
ycoord: 1.4050
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: 1.4050
zcoord: 0.0000
doublebonds: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 3.0000
ycoord: 2.4050
zcoord: 0.0000
singlebonds: 3

5
type: CHEBI_33250
element: element/3/
xcoord: 3.0000
ycoord: -2.5950
zcoord: 0.0000
singlebonds: 3

6
type: CHEBI_33250
element: element/4/
xcoord: 3.0000
ycoord: 0.4050
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

7
type: CHEBI_33250
element: element/4/
xcoord: 2.1340
ycoord: -0.0950
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

8
type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: -0.0950
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

9
type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: 2.9050
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/4/
xcoord: 2.1340
ycoord: 2.9050
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/4/
xcoord: 2.1340
ycoord: -1.0950
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

12
type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: -1.0950
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

13
type: CHEBI_33250
element: element/4/
xcoord: 3.0000
ycoord: -1.5950
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

14
type: CHEBI_33250
element: element/5/
xcoord: 1.5970
ycoord: 0.2150
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/5/
xcoord: 4.4030
ycoord: 0.2150
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/5/
xcoord: 4.1760
ycoord: 2.3681
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/5/
xcoord: 4.4030
ycoord: 3.2150
zcoord: 0.0000
singlebonds: 1

18
type: CHEBI_33250
element: element/5/
xcoord: 3.5560
ycoord: 3.4419
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/5/
xcoord: 2.4440
ycoord: 3.4419
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/5/
xcoord: 1.5970
ycoord: 3.2150
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/5/
xcoord: 1.8240
ycoord: 2.3681
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/5/
xcoord: 1.5970
ycoord: -1.4050
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/5/
xcoord: 4.4030
ycoord: -1.4050
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/5/
xcoord: 2.4631
ycoord: -2.9050
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/5/
xcoord: 3.5369
ycoord: -2.9050
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/2/

2
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/3/

3
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/4/

4
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/6/

5
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/9/

6
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/10/

7
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/13/

8
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/24/

9
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/25/

10
type: SIO_011118
order: 2
atoms: atom/6/
atoms: atom/7/

11
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/8/

12
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/11/

13
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/14/

14
type: SIO_011118
order: 2
atoms: atom/8/
atoms: atom/12/

15
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/15/

16
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/16/

17
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/17/

18
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/18/

19
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/19/

20
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/20/

21
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/21/

22
type: SIO_011118
order: 2
atoms: atom/11/
atoms: atom/13/

23
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/22/

24
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/13/

25
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/23/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/