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

C26H34N4O4S — CID 92707486

IUPACN-[(2R)-1-(4-benzylpiperazin-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)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H34N4O4S/c1-19(2)25(26(32)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20)28-35(33,34)22-11-12-23-21(17-22)9-6-10-24(31)27-23/h3-5,7-8,11-12,17,19,25,28H,6,9-10,13-16,18H2,1-2H3,(H,27,31)/t25-/m1/s1
InChIKeyWYKYHYCKFYXSRW-RUZDIDTESA-N
MW498.65 g/mol
LogP2.61
Rot. Bonds7

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

N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 92707486) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID92707486
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-[(2R)-1-(4-benzylpiperazin-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)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H34N4O4S/c1-19(2)25(26(32)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20)28-35(33,34)22-11-12-23-21(17-22)9-6-10-24(31)27-23/h3-5,7-8,11-12,17,19,25,28H,6,9-10,13-16,18H2,1-2H3,(H,27,31)/t25-/m1/s1
InChIKeyWYKYHYCKFYXSRW-RUZDIDTESA-N
XLogP2.61
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-(4-benzylpiperazin-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-[(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
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
7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282041
(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
N-[3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]naphthalene-2-sulfonamide
CID 24643512
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
N-[1-(2-methylphenyl)ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47029572
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-(1,2-diphenylethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 46557664

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of 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) is N-[(2R)-1-(4-benzylpiperazin-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-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[(2R)-1-(4-benzylpiperazin-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)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is WYKYHYCKFYXSRW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-19(2)25(26(32)30-15-13-29(14-16-30)18-20-7-4-3-5-8-20)28-35(33,34)22-11-12-23-21(17-22)9-6-10-24(31)27-23/h3-5,7-8,11-12,17,19,25,28H,6,9-10,13-16,18H2,1-2H3,(H,27,31)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 498.65 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 92707486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).