2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C16H15ClN2O3S — CID 10569905

IUPAC2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCS(=O)(=O)N1c2ccccc2C(=O)NCC1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O3S/c1-23(21,22)19-14-5-3-2-4-13(14)16(20)18-10-15(19)11-6-8-12(17)9-7-11/h2-9,15H,10H2,1H3,(H,18,20)
InChIKeyVTDATERZJZHBAM-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 10569905) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID10569905
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCS(=O)(=O)N1c2ccccc2C(=O)NCC1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O3S/c1-23(21,22)19-14-5-3-2-4-13(14)16(20)18-10-15(19)11-6-8-12(17)9-7-11/h2-9,15H,10H2,1H3,(H,18,20)
InChIKeyVTDATERZJZHBAM-UHFFFAOYSA-N
XLogP2.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)sulfonyl-5-phenylimidazolidine-2-thione
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(2S)-2-(4-chlorophenyl)-1-methylsulfonylpyrrolidine
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(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 126642033
(2R)-2-(4-methylphenyl)-1-methylsulfonyl-4-phenyl-2,3-dihydroquinoxaline
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CID 172633432
(2R)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one
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2-[2-(4-chlorophenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
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N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine
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1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one
CID 126962533
1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 10569905) is 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is CS(=O)(=O)N1c2ccccc2C(=O)NCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is VTDATERZJZHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-23(21,22)19-14-5-3-2-4-13(14)16(20)18-10-15(19)11-6-8-12(17)9-7-11/h2-9,15H,10H2,1H3,(H,18,20).
What are the key properties of 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 350.83 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-methylsulfonyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 10569905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).