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

C17H19N3O3S — CID 121278036

IUPACN-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2N1
InChIInChI=1S/C17H19N3O3S/c1-11-10-16(21)19-15-5-3-4-14(17(15)18-11)12-6-8-13(9-7-12)20-24(2,22)23/h3-9,11,18,20H,10H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyDGHWBUAYMGUILM-LLVKDONJSA-N
MW345.42 g/mol
LogP2.87
Rot. Bonds3

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

N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide (PubChem CID 121278036) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide
PubChem CID121278036
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2N1
InChIInChI=1S/C17H19N3O3S/c1-11-10-16(21)19-15-5-3-4-14(17(15)18-11)12-6-8-13(9-7-12)20-24(2,22)23/h3-9,11,18,20H,10H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyDGHWBUAYMGUILM-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-[4-[(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

4,7,8-Trimethyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 248471
2-[cyclohexyl(methylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 848403
N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873734
2-[(E)-2-[(4R)-4-methyl-
CID 121278065
2-[benzyl(methylsulfonyl)amino]-N-(4-isopropylphenyl)acetamide
CID 1021179
Cambridge id 6760977
CID 1316073
N-[[2-(azepan-1-yl)-4-tert-butylphenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 137656096
N-(2,5-dimethylphenyl)-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 785133
N-(2,6-Dimethyl-phenyl)-2-(methanesulfonyl-p-tolyl-amino)-acetamide
CID 785135
N-(3-methylphenyl)-2-[(methylsulfonyl)(2-phenylethyl)amino]acetamide
CID 848407
N-(4-methylphenyl)-2-[(methylsulfonyl)(2-phenylethyl)amino]acetamide
CID 848408
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 838547

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide (CID 121278036) is N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide is C[C@@H]1CC(=O)Nc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2N1.
What is the InChIKey of N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
The InChIKey is DGHWBUAYMGUILM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-10-16(21)19-15-5-3-4-14(17(15)18-11)12-6-8-13(9-7-12)20-24(2,22)23/h3-9,11,18,20H,10H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide?
N-[4-[(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-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 121278036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).