N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C35H44ClN3O4S — CID 133177520

About N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133177520) has the molecular formula C35H44ClN3O4S and a molecular weight of 638.27 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133177520
• Molecular Formula: C35H44ClN3O4S
• Molecular Weight: 638.27 g/mol
• Exact Mass: 637.27
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1cccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C
• InChI: InChI=1S/C35H44ClN3O4S/c1-26-13-10-20-32(27(26)2)39(44(3,42)43)22-12-21-34(40)38(25-29-16-11-17-30(36)23-29)33(24-28-14-6-4-7-15-28)35(41)37-31-18-8-5-9-19-31/h4,6-7,10-11,13-17,20,23,31,33H,5,8-9,12,18-19,21-22,24-25H2,1-3H3,(H,37,41)
• InChIKey: NNVLHUKYYAXLPE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.27
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 133177520) is N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is NNVLHUKYYAXLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O4S/c1-26-13-10-20-32(27(26)2)39(44(3,42)43)22-12-21-34(40)38(25-29-16-11-17-30(36)23-29)33(24-28-14-6-4-7-15-28)35(41)37-31-18-8-5-9-19-31/h4,6-7,10-11,13-17,20,23,31,33H,5,8-9,12,18-19,21-22,24-25H2,1-3H3,(H,37,41).

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

N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 638.27 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133177520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).