4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide

C27H37N3O4S — CID 125061758

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-21-15-17-23(18-16-21)20-30(22(2)27(32)28-24-10-7-8-11-24)26(31)14-9-19-29(3)35(33,34)25-12-5-4-6-13-25/h4-6,12-13,15-18,22,24H,7-11,14,19-20H2,1-3H3,(H,28,32)/t22-/m1/s1
InChIKeyYNSOOTJPGMUMDF-JOCHJYFZSA-N
MW499.68 g/mol
LogP3.87
Rot. Bonds11

About 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 125061758) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID125061758
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-21-15-17-23(18-16-21)20-30(22(2)27(32)28-24-10-7-8-11-24)26(31)14-9-19-29(3)35(33,34)25-12-5-4-6-13-25/h4-6,12-13,15-18,22,24H,7-11,14,19-20H2,1-3H3,(H,28,32)/t22-/m1/s1
InChIKeyYNSOOTJPGMUMDF-JOCHJYFZSA-N
XLogP3.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide with MolForge

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-benzyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132617511
4-[benzenesulfonyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132624335
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200
4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133174629
4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132624330
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100506109
N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
4-[benzenesulfonyl(methyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125077783
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125056671
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125102007
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050286
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534643

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 125061758) is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is YNSOOTJPGMUMDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-21-15-17-23(18-16-21)20-30(22(2)27(32)28-24-10-7-8-11-24)26(31)14-9-19-29(3)35(33,34)25-12-5-4-6-13-25/h4-6,12-13,15-18,22,24H,7-11,14,19-20H2,1-3H3,(H,28,32)/t22-/m1/s1.
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 499.68 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125061758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).