N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C16H14N4O3S — CID 49368704

IUPACN-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(C#N)c3)ccc21
InChIInChI=1S/C16H14N4O3S/c1-19-14-7-6-13(9-15(14)20(2)16(19)21)24(22,23)18-12-5-3-4-11(8-12)10-17/h3-9,18H,1-2H3
InChIKeyOPXQMJXCGUGWHZ-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.55
Rot. Bonds3

About N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 49368704) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID49368704
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(C#N)c3)ccc21
InChIInChI=1S/C16H14N4O3S/c1-19-14-7-6-13(9-15(14)20(2)16(19)21)24(22,23)18-12-5-3-4-11(8-12)10-17/h3-9,18H,1-2H3
InChIKeyOPXQMJXCGUGWHZ-UHFFFAOYSA-N
XLogP1.55
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-2-oxo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]benzimidazole-5-sulfonamide
CID 49369107
1,3-dimethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-5-sulfonamide
CID 20962052
3-cyano-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 25331446
N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31397830
N-[3-[(4-chlorophenyl)methoxy]phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166335528
N-(3-cyanophenyl)-3-ethyl-4-methoxybenzenesulfonamide
CID 110757847
N-(3-cyanophenyl)-6-(methylamino)pyridine-3-sulfonamide
CID 62144164
N-cyclooctyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886497
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421
3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 39875664
4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118933132
4-cyano-N-(1,4-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118933137

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 49368704) is N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(C#N)c3)ccc21.
What is the InChIKey of N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is OPXQMJXCGUGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-19-14-7-6-13(9-15(14)20(2)16(19)21)24(22,23)18-12-5-3-4-11(8-12)10-17/h3-9,18H,1-2H3.
What are the key properties of N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 342.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 49368704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).