3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile

C17H13N3O3S — CID 71284296

IUPAC3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIInChI=1S/C17H13N3O3S/c1-24(22,23)13-5-6-14-16(8-13)20-17(21)9-15(19-14)12-4-2-3-11(7-12)10-18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyNPTWGVGEBBSUOW-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.42
Rot. Bonds2

About 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile

3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile (PubChem CID 71284296) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
PubChem CID71284296
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIInChI=1S/C17H13N3O3S/c1-24(22,23)13-5-6-14-16(8-13)20-17(21)9-15(19-14)12-4-2-3-11(7-12)10-18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyNPTWGVGEBBSUOW-UHFFFAOYSA-N
XLogP2.42
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 22224946
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18613404
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
CID 18548900
3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22448830
3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18548842
4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22224730
8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317537
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818

Frequently Asked Questions

What is the IUPAC name of 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
The IUPAC name of 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile (CID 71284296) is 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile.
What is the SMILES notation for 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
The canonical SMILES for 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile is CS(=O)(=O)c1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2.
What is the InChIKey of 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
The InChIKey is NPTWGVGEBBSUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-24(22,23)13-5-6-14-16(8-13)20-17(21)9-15(19-14)12-4-2-3-11(7-12)10-18/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile has a molecular weight of 339.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile is sourced from PubChem (CID 71284296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).