4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile

C17H15N3O3S — CID 2814936

IUPAC4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15N3O3S/c1-12-10-17(21)19-15-4-2-3-5-16(15)20(12)24(22,23)14-8-6-13(11-18)7-9-14/h2-9,12H,10H2,1H3,(H,19,21)
InChIKeyXKQNKHVBKYENMF-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.48
Rot. Bonds2

About 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile

4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile (PubChem CID 2814936) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile
PubChem CID2814936
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15N3O3S/c1-12-10-17(21)19-15-4-2-3-5-16(15)20(12)24(22,23)14-8-6-13(11-18)7-9-14/h2-9,12H,10H2,1H3,(H,19,21)
InChIKeyXKQNKHVBKYENMF-UHFFFAOYSA-N
XLogP2.48
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,4-difluorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814935
5-[(3-fluorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814937
N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
2-[(E)-2-[(4R)-4-methyl-
CID 121278065
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (2-piperidin-1-yl-phenyl)-amide
CID 655943
N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2488724
N-{4-[(4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl}acetamide
CID 3423822
4-methyl-5-(phenylsulfonyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 3773819
N-benzyl-N-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005293
1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18190086
N-(2-aminophenyl)-4-(dipropylsulfamoyl)benzamide
CID 118706962

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile (CID 2814936) is 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile is CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile?
The InChIKey is XKQNKHVBKYENMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-12-10-17(21)19-15-4-2-3-5-16(15)20(12)24(22,23)14-8-6-13(11-18)7-9-14/h2-9,12H,10H2,1H3,(H,19,21).
What are the key properties of 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile?
4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 2814936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).