[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate

C28H31N3O5S — CID 25010880

IUPAC[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O5S/c1-22-12-14-26(15-13-22)37(34,35)30-17-16-27(32)31(19-18-30)25(20-23-8-4-2-5-9-23)21-36-28(33)29-24-10-6-3-7-11-24/h2-15,25H,16-21H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyVXSDZUHINATVIK-VWLOTQADSA-N
MW521.64 g/mol
LogP4.08
Rot. Bonds8

About [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate

[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate (PubChem CID 25010880) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
PubChem CID25010880
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O5S/c1-22-12-14-26(15-13-22)37(34,35)30-17-16-27(32)31(19-18-30)25(20-23-8-4-2-5-9-23)21-36-28(33)29-24-10-6-3-7-11-24/h2-15,25H,16-21H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyVXSDZUHINATVIK-VWLOTQADSA-N
XLogP4.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
The IUPAC name of [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate (CID 25010880) is [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate.
What is the SMILES notation for [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
The canonical SMILES for [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate is Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1.
What is the InChIKey of [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
The InChIKey is VXSDZUHINATVIK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-22-12-14-26(15-13-22)37(34,35)30-17-16-27(32)31(19-18-30)25(20-23-8-4-2-5-9-23)21-36-28(33)29-24-10-6-3-7-11-24/h2-15,25H,16-21H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate has a molecular weight of 521.64 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate is sourced from PubChem (CID 25010880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).