N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide

C17H19N3O3S — CID 121277950

IUPACN-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2N1
InChIInChI=1S/C17H19N3O3S/c1-11-9-16(21)19-15-8-4-7-14(17(15)18-11)12-5-3-6-13(10-12)20-24(2,22)23/h3-8,10-11,18,20H,9H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyIJRXVERHHQHQRJ-LLVKDONJSA-N
MW345.42 g/mol
LogP2.87
Rot. Bonds3

About N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide

N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide (PubChem CID 121277950) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide
PubChem CID121277950
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2N1
InChIInChI=1S/C17H19N3O3S/c1-11-9-16(21)19-15-8-4-7-14(17(15)18-11)12-5-3-6-13(10-12)20-24(2,22)23/h3-8,10-11,18,20H,9H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyIJRXVERHHQHQRJ-LLVKDONJSA-N
XLogP2.87
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

2-[cyclohexyl(methylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 848403
2-[(E)-2-[(4R)-4-methyl-
CID 121278065
2-[benzyl(methylsulfonyl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 838548
Cambridge id 6760977
CID 1316073
N~1~-[2-(1-cyclohexen-1-yl)ethyl]-N~2~-(3,5-dimethylphenyl)-N~2~-(methylsulfonyl)alaninamide
CID 2979699
N-(3-methylphenyl)-2-[(methylsulfonyl)(2-phenylethyl)amino]acetamide
CID 848407
1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2824992
N-(4''-((3R,4R)-1-methyl-4-(1-methylethylsulfonamido)pyrrolidin-3-yl)biphenyl-3-yl)acetamide
CID 11633045
N-methyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 49830570
N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 49830571
US10206931, Example 49
CID 121271815
US10206931, Example 265
CID 121277887

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide (CID 121277950) is N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide is C[C@@H]1CC(=O)Nc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2N1.
What is the InChIKey of N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
The InChIKey is IJRXVERHHQHQRJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-9-16(21)19-15-8-4-7-14(17(15)18-11)12-5-3-6-13(10-12)20-24(2,22)23/h3-8,10-11,18,20H,9H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 121277950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).