benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C25H33N3O5S — CID 55791663

IUPACbenzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O5S/c1-34(31,32)18-15-23(27-25(30)33-19-20-9-5-4-6-10-20)24(29)26-21-11-13-22(14-12-21)28-16-7-2-3-8-17-28/h4-6,9-14,23H,2-3,7-8,15-19H2,1H3,(H,26,29)(H,27,30)
InChIKeyWVWAWMLARDNXBU-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.74
Rot. Bonds9

About benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 55791663) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID55791663
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Namebenzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O5S/c1-34(31,32)18-15-23(27-25(30)33-19-20-9-5-4-6-10-20)24(29)26-21-11-13-22(14-12-21)28-16-7-2-3-8-17-28/h4-6,9-14,23H,2-3,7-8,15-19H2,1H3,(H,26,29)(H,27,30)
InChIKeyWVWAWMLARDNXBU-UHFFFAOYSA-N
XLogP3.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
N-[4-(azepan-1-yl)phenyl]-2-phenylmethoxypropanamide
CID 55649917
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[4-methylsulfonyl-1-oxo-1-[(1-phenylcyclopentyl)methylamino]butan-2-yl]carbamate
CID 55700199
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55932786
benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55850207
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
2-amino-N-(4-pyrrolidin-1-ylphenyl)pentanamide
CID 43713003
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 10927357

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 55791663) is benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is CS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WVWAWMLARDNXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-34(31,32)18-15-23(27-25(30)33-19-20-9-5-4-6-10-20)24(29)26-21-11-13-22(14-12-21)28-16-7-2-3-8-17-28/h4-6,9-14,23H,2-3,7-8,15-19H2,1H3,(H,26,29)(H,27,30).
What are the key properties of benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.62 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55791663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).