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

C32H40ClN3O4S — CID 133192634

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

N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133192634) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133192634
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H40ClN3O4S/c1-5-25-17-19-28(20-18-25)36(41(4,39)40)21-11-16-31(37)35(23-27-14-9-10-15-29(27)33)30(32(38)34-24(2)3)22-26-12-7-6-8-13-26/h6-10,12-15,17-20,24,30H,5,11,16,21-23H2,1-4H3,(H,34,38)
• InChIKey: BGGTZPUNGRGVDI-UHFFFAOYSA-N
• XLogP: 5.61
• 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	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133192634) is N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1.

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

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

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

N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.61, 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-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133192634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).