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

C28H31N3O5S — CID 6096714

IUPAC[2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(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)
InChIKeyVXSDZUHINATVIK-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.08
Rot. Bonds8

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

[2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate (PubChem CID 6096714) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
PubChem CID6096714
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name[2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(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)
InChIKeyVXSDZUHINATVIK-UHFFFAOYSA-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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Related Compounds

N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-(N-phenethylanilino)acetamide
CID 508682
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate
CID 6096742
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate
CID 6096725
N-[2-(dimethylamino)-2-phenylethyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 4881561
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-methylphenyl)carbamate
CID 6096720
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate
CID 6096721
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate
CID 6096722
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,5-dimethylphenyl)carbamate
CID 6096743
[(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
CID 25010880
Carbanilic acid, 2-(diethylamino)trimethylene ester, tosylate
CID 33877
2-[ethyl-[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-N-(3-sulfamoylphenyl)acetamide
CID 95786408
(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58358904

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate (CID 6096714) is [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
The canonical SMILES for [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(COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
The InChIKey is VXSDZUHINATVIK-UHFFFAOYSA-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).
What are the key properties of [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate?
[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 [2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate is sourced from PubChem (CID 6096714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).