2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile

C15H12N4O3S — CID 110867465

IUPAC2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
SMILESCc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C15H12N4O3S/c1-9-6-13-12(7-11(9)17)18-15(20)19(13)23(21,22)14-5-3-2-4-10(14)8-16/h2-7H,17H2,1H3,(H,18,20)
InChIKeyCEXZUBHGNAJLPA-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.33
Rot. Bonds2

About 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile

2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile (PubChem CID 110867465) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
PubChem CID110867465
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
SMILESCc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C15H12N4O3S/c1-9-6-13-12(7-11(9)17)18-15(20)19(13)23(21,22)14-5-3-2-4-10(14)8-16/h2-7H,17H2,1H3,(H,18,20)
InChIKeyCEXZUBHGNAJLPA-UHFFFAOYSA-N
XLogP1.33
TPSA121.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867400
6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867420
2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile
CID 18971468
2-(6-amino-3-methyl-2-oxobenzimidazol-1-yl)sulfonylbenzonitrile
CID 110721905
5-amino-3-(2,5-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724108
2-cyano-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzenesulfonamide
CID 110721904
N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide
CID 29287347
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724104
2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110643464
5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724096

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile (CID 110867465) is 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile is Cc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile?
The InChIKey is CEXZUBHGNAJLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-9-6-13-12(7-11(9)17)18-15(20)19(13)23(21,22)14-5-3-2-4-10(14)8-16/h2-7H,17H2,1H3,(H,18,20).
What are the key properties of 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile?
2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile has a molecular weight of 328.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 110867465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).