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

C26H36ClN3O4S — CID 132683364

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

N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132683364) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132683364
• Molecular Formula: C26H36ClN3O4S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C26H36ClN3O4S/c1-5-17-28-26(32)20(3)29(19-22-10-7-8-11-24(22)27)25(31)12-9-18-30(35(4,33)34)23-15-13-21(6-2)14-16-23/h7-8,10-11,13-16,20H,5-6,9,12,17-19H2,1-4H3,(H,28,32)
• InChIKey: VCWDLOWWAUITRT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	4.39
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-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132683364) is N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O.

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

The InChIKey is VCWDLOWWAUITRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-5-17-28-26(32)20(3)29(19-22-10-7-8-11-24(22)27)25(31)12-9-18-30(35(4,33)34)23-15-13-21(6-2)14-16-23/h7-8,10-11,13-16,20H,5-6,9,12,17-19H2,1-4H3,(H,28,32).

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

N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.39, 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]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132683364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).