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

C35H44ClN3O4S — CID 133177113

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

N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133177113) has the molecular formula C35H44ClN3O4S and a molecular weight of 638.27 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133177113
• Molecular Formula: C35H44ClN3O4S
• Molecular Weight: 638.27 g/mol
• Exact Mass: 637.27
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C
• InChI: InChI=1S/C35H44ClN3O4S/c1-26-20-21-31(23-27(26)2)39(44(3,42)43)22-12-19-34(40)38(25-29-15-10-11-18-32(29)36)33(24-28-13-6-4-7-14-28)35(41)37-30-16-8-5-9-17-30/h4,6-7,10-11,13-15,18,20-21,23,30,33H,5,8-9,12,16-17,19,22,24-25H2,1-3H3,(H,37,41)
• InChIKey: SXLNABMATALKJL-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-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 133177113) is N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C.

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

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

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

N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-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-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133177113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).