2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile

C26H17N3O2S — CID 10836634

IUPAC2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2ccccc2)c(S(=O)(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H17N3O2S/c27-16-21-23(18-10-4-1-5-11-18)26(32(30,31)20-14-8-3-9-15-20)24(22(17-28)25(21)29)19-12-6-2-7-13-19/h1-15H,29H2
InChIKeyOJQIKOZQQTVKKS-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.18
Rot. Bonds4

About 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile

2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 10836634) has the molecular formula C26H17N3O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile
PubChem CID10836634
Molecular FormulaC26H17N3O2S
Molecular Weight435.51 g/mol
Exact Mass435.10
IUPAC Name2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2ccccc2)c(S(=O)(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H17N3O2S/c27-16-21-23(18-10-4-1-5-11-18)26(32(30,31)20-14-8-3-9-15-20)24(22(17-28)25(21)29)19-12-6-2-7-13-19/h1-15H,29H2
InChIKeyOJQIKOZQQTVKKS-UHFFFAOYSA-N
XLogP5.18
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-(benzenesulfonyl)-2-methoxy-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 13295735
6-amino-5-(benzenesulfonyl)-2-methoxy-4-methylpyridine-3-carbonitrile
CID 13295738
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate
CID 15196712
6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile
CID 132544332
2-amino-4-fluoro-3-phenylnaphthalene-1-carbonitrile
CID 5297673
4-amino-2,6-dimethyl-5-phenylpyridine-3-carbonitrile
CID 69458683
4,6-diamino-3-phenylpyridine-2,5-dicarbonitrile
CID 91973425
4-amino-3-(benzenesulfonyl)-5-phenylthiophene-2-carboxylic acid
CID 154359308
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
4-(benzenesulfonyl)-3-phenyl-1,2-oxazol-5-amine
CID 13449569

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile (CID 10836634) is 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile is N#Cc1c(N)c(C#N)c(-c2ccccc2)c(S(=O)(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile?
The InChIKey is OJQIKOZQQTVKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O2S/c27-16-21-23(18-10-4-1-5-11-18)26(32(30,31)20-14-8-3-9-15-20)24(22(17-28)25(21)29)19-12-6-2-7-13-19/h1-15H,29H2.
What are the key properties of 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile?
2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 435.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 10836634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).