4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C21H26N2O4S — CID 6096756

IUPAC4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-17-7-9-20(10-8-17)28(26,27)22-12-11-21(25)23(14-13-22)19(16-24)15-18-5-3-2-4-6-18/h2-10,19,24H,11-16H2,1H3
InChIKeyJGESQIGAGQMGBE-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.82
Rot. Bonds6

About 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096756) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096756
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-17-7-9-20(10-8-17)28(26,27)22-12-11-21(25)23(14-13-22)19(16-24)15-18-5-3-2-4-6-18/h2-10,19,24H,11-16H2,1H3
InChIKeyJGESQIGAGQMGBE-UHFFFAOYSA-N
XLogP1.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one 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

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 24793762
1-(4-Methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one
CID 6096757
4-(1-Hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6098016
1-(4-methylphenyl)sulfonyl-4-[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]-1,4-diazepan-5-one
CID 17756921
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
CID 24761264
4-(2-Hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096581
(2S)-N-[(1S,2R)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-pentanamide
CID 508311
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 25010882
CID 134787067
CID 134787067
2-amino-N-[(1S,2R)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-3,3-dimethyl-butanamide
CID 508331
N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide
CID 54651361
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide
CID 54651362

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096756) is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is JGESQIGAGQMGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-17-7-9-20(10-8-17)28(26,27)22-12-11-21(25)23(14-13-22)19(16-24)15-18-5-3-2-4-6-18/h2-10,19,24H,11-16H2,1H3.
What are the key properties of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 402.52 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).