N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide

C30H26ClN3O4S — CID 91077102

IUPACN-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2Cl)c2ccccc2C1
InChIInChI=1S/C30H26ClN3O4S/c1-39(37,38)33-17-18-34(28-14-8-5-11-22(28)20-33)30(36)26-16-15-23(19-27(26)31)32-29(35)25-13-7-6-12-24(25)21-9-3-2-4-10-21/h2-16,19H,17-18,20H2,1H3,(H,32,35)
InChIKeyQGTIHIHMSJHJNO-UHFFFAOYSA-N
MW560.08 g/mol
LogP5.68
Rot. Bonds5

About N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide

N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 91077102) has the molecular formula C30H26ClN3O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID91077102
Molecular FormulaC30H26ClN3O4S
Molecular Weight560.08 g/mol
Exact Mass559.13
IUPAC NameN-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2Cl)c2ccccc2C1
InChIInChI=1S/C30H26ClN3O4S/c1-39(37,38)33-17-18-34(28-14-8-5-11-22(28)20-33)30(36)26-16-15-23(19-27(26)31)32-29(35)25-13-7-6-12-24(25)21-9-3-2-4-10-21/h2-16,19H,17-18,20H2,1H3,(H,32,35)
InChIKeyQGTIHIHMSJHJNO-UHFFFAOYSA-N
XLogP5.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]thiazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
CID 45264951
N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 45265425
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
CID 142567405
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-3-methylphenyl]-2-pyridin-3-ylbenzamide
CID 22099878
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
CID 19607927

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide (CID 91077102) is N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide is CS(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2Cl)c2ccccc2C1.
What is the InChIKey of N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is QGTIHIHMSJHJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-39(37,38)33-17-18-34(28-14-8-5-11-22(28)20-33)30(36)26-16-15-23(19-27(26)31)32-29(35)25-13-7-6-12-24(25)21-9-3-2-4-10-21/h2-16,19H,17-18,20H2,1H3,(H,32,35).
What are the key properties of N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide?
N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 560.08 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 91077102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).