4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide

C34H42ClN3O4S — CID 100589685

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 100589685) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 100589685
• Molecular Formula: C34H42ClN3O4S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.26
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H42ClN3O4S/c1-26-15-17-28(18-16-26)25-37(33(39)14-9-23-38(43(2,41)42)31-21-19-29(35)20-22-31)32(24-27-10-5-3-6-11-27)34(40)36-30-12-7-4-8-13-30/h3,5-6,10-11,15-22,30,32H,4,7-9,12-14,23-25H2,1-2H3,(H,36,40)/t32-/m0/s1
• InChIKey: BAJQQEHSOBFYSZ-YTTGMZPUSA-N
• XLogP: 6.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 100589685) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is BAJQQEHSOBFYSZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-26-15-17-28(18-16-26)25-37(33(39)14-9-23-38(43(2,41)42)31-21-19-29(35)20-22-31)32(24-27-10-5-3-6-11-27)34(40)36-30-12-7-4-8-13-30/h3,5-6,10-11,15-22,30,32H,4,7-9,12-14,23-25H2,1-2H3,(H,36,40)/t32-/m0/s1.

What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?

4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 624.25 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100589685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).