2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile

C15H12N4O3S — CID 110721905

IUPAC2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile
SMILESCn1c(=O)n(S(=O)(=O)c2ccccc2C#N)c2cc(N)ccc21
InChIInChI=1S/C15H12N4O3S/c1-18-12-7-6-11(17)8-13(12)19(15(18)20)23(21,22)14-5-3-2-4-10(14)9-16/h2-8H,17H2,1H3
InChIKeyBFCNLHUQGSYYLV-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.03
Rot. Bonds2

About 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile

2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile (PubChem CID 110721905) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile
PubChem CID110721905
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile
SMILESCn1c(=O)n(S(=O)(=O)c2ccccc2C#N)c2cc(N)ccc21
InChIInChI=1S/C15H12N4O3S/c1-18-12-7-6-11(17)8-13(12)19(15(18)20)23(21,22)14-5-3-2-4-10(14)9-16/h2-8H,17H2,1H3
InChIKeyBFCNLHUQGSYYLV-UHFFFAOYSA-N
XLogP1.03
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 1253361
CID 1253361
CID 2979626
CID 2979626
CID 3480396
CID 3480396
CID 7997824
CID 7997824
CID 20962015
CID 20962015
CID 1249871
CID 1249871
CID 1251510
CID 1251510
CID 2972356
CID 2972356
CID 2972934
CID 2972934
CID 3163517
CID 3163517
CID 3918464
CID 3918464
CID 15990260
CID 15990260

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile (CID 110721905) is 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile is Cn1c(=O)n(S(=O)(=O)c2ccccc2C#N)c2cc(N)ccc21.
What is the InChIKey of 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile?
The InChIKey is BFCNLHUQGSYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-18-12-7-6-11(17)8-13(12)19(15(18)20)23(21,22)14-5-3-2-4-10(14)9-16/h2-8H,17H2,1H3.
What are the key properties of 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile?
2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile has a molecular weight of 328.35 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 110721905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).