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

C22H19ClN2O3S — CID 57326435

IUPAC2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)Nc3ccccc3C2=O)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-15-6-12-18(13-7-15)29(27,28)25-14-21(16-8-10-17(23)11-9-16)24-20-5-3-2-4-19(20)22(25)26/h2-13,21,24H,14H2,1H3
InChIKeyILWZOJMOWVXPME-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.65
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 57326435) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
PubChem CID57326435
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)Nc3ccccc3C2=O)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-15-6-12-18(13-7-15)29(27,28)25-14-21(16-8-10-17(23)11-9-16)24-20-5-3-2-4-19(20)22(25)26/h2-13,21,24H,14H2,1H3
InChIKeyILWZOJMOWVXPME-UHFFFAOYSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907261
(2R)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86312786
4,5-bis(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyridin-6-one
CID 155907206
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907297
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one
CID 102291977
(2R)-2-(4-chlorophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 1035984
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
CID 139836729
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-4-one
CID 11689079

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 57326435) is 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one is Cc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)Nc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is ILWZOJMOWVXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-15-6-12-18(13-7-15)29(27,28)25-14-21(16-8-10-17(23)11-9-16)24-20-5-3-2-4-19(20)22(25)26/h2-13,21,24H,14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 426.93 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 57326435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).