N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C27H35N3O4S — CID 92707489

IUPACN-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H35N3O4S/c1-19(2)26(27(32)30-15-13-21(14-16-30)17-20-7-4-3-5-8-20)29-35(33,34)23-11-12-24-22(18-23)9-6-10-25(31)28-24/h3-5,7-8,11-12,18-19,21,26,29H,6,9-10,13-17H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyOFDRDLZHPDDYRZ-SANMLTNESA-N
MW497.66 g/mol
LogP3.75
Rot. Bonds7

About N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 92707489) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID92707489
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H35N3O4S/c1-19(2)26(27(32)30-15-13-21(14-16-30)17-20-7-4-3-5-8-20)29-35(33,34)23-11-12-24-22(18-23)9-6-10-25(31)28-24/h3-5,7-8,11-12,18-19,21,26,29H,6,9-10,13-17H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyOFDRDLZHPDDYRZ-SANMLTNESA-N
XLogP3.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707486
N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92747044
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335909
N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707499
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
CID 92723757
methyl (2R)-3-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]butanoate
CID 41012958
4-methyl-N-(4-methylcyclohexyl)-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]pentanamide
CID 46335917
7-[2-(4-benzylpiperidin-1-yl)acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 21465114
N-cyclohexyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864416
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 42910126
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
N-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20865831

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 92707489) is N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is OFDRDLZHPDDYRZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-19(2)26(27(32)30-15-13-21(14-16-30)17-20-7-4-3-5-8-20)29-35(33,34)23-11-12-24-22(18-23)9-6-10-25(31)28-24/h3-5,7-8,11-12,18-19,21,26,29H,6,9-10,13-17H2,1-2H3,(H,28,31)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 497.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 92707489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).