N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H40ClN3O4S — CID 100504519

About N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100504519) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100504519
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1C
• InChI: InChI=1S/C32H40ClN3O4S/c1-23(2)34-32(38)30(21-26-10-7-6-8-11-26)35(22-27-14-16-28(33)17-15-27)31(37)12-9-19-36(41(5,39)40)29-18-13-24(3)25(4)20-29/h6-8,10-11,13-18,20,23,30H,9,12,19,21-22H2,1-5H3,(H,34,38)/t30-/m0/s1
• InChIKey: VXUAZMJSOVKMRZ-PMERELPUSA-N
• XLogP: 5.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.21
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100504519) is N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1C.

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

The InChIKey is VXUAZMJSOVKMRZ-PMERELPUSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-23(2)34-32(38)30(21-26-10-7-6-8-11-26)35(22-27-14-16-28(33)17-15-27)31(37)12-9-19-36(41(5,39)40)29-18-13-24(3)25(4)20-29/h6-8,10-11,13-18,20,23,30H,9,12,19,21-22H2,1-5H3,(H,34,38)/t30-/m0/s1.

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

N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100504519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).