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

C21H26N2O4S — CID 25010882

IUPAC4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](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/t19-/m0/s1
InChIKeyJGESQIGAGQMGBE-IBGZPJMESA-N
MW402.52 g/mol
LogP1.82
Rot. Bonds6

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

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 25010882) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID25010882
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](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/t19-/m0/s1
InChIKeyJGESQIGAGQMGBE-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 25010882) is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is JGESQIGAGQMGBE-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[(2S)-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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 25010882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).