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

C25H34ClN3O4S — CID 132681254

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132681254) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132681254
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C25H34ClN3O4S/c1-5-16-27-25(31)20(3)28(18-21-10-7-6-9-19(21)2)24(30)11-8-17-29(34(4,32)33)23-14-12-22(26)13-15-23/h6-7,9-10,12-15,20H,5,8,11,16-18H2,1-4H3,(H,27,31)
• InChIKey: HXRXTWWJTDGLOK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132681254) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

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

The InChIKey is HXRXTWWJTDGLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-5-16-27-25(31)20(3)28(18-21-10-7-6-9-19(21)2)24(30)11-8-17-29(34(4,32)33)23-14-12-22(26)13-15-23/h6-7,9-10,12-15,20H,5,8,11,16-18H2,1-4H3,(H,27,31).

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 508.08 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132681254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).