N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

C32H40ClN3O4S — CID 132635299

About N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132635299) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132635299
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C32H40ClN3O4S/c1-5-19-34-32(38)30(22-26-12-7-6-8-13-26)35(23-27-14-9-10-15-28(27)33)31(37)16-11-20-36(41(4,39)40)29-21-24(2)17-18-25(29)3/h6-10,12-15,17-18,21,30H,5,11,16,19-20,22-23H2,1-4H3,(H,34,38)
• InChIKey: WZICNXKJVHOMIO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• 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-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 132635299) is N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

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

What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132635299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).