N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C29H32Cl3N3O4S — CID 132754770

About N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132754770) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 132754770
• Molecular Formula: C29H32Cl3N3O4S
• Molecular Weight: 625.02 g/mol
• Exact Mass: 623.12
• IUPAC Name: N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H32Cl3N3O4S/c1-4-5-17-33-29(37)21(3)34(18-22-11-13-23(30)14-12-22)27(36)19-35(26-8-6-7-25(31)28(26)32)40(38,39)24-15-9-20(2)10-16-24/h6-16,21H,4-5,17-19H2,1-3H3,(H,33,37)
• InChIKey: ZEZVCHCZULGKGA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.02
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132754770) is N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is ZEZVCHCZULGKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-4-5-17-33-29(37)21(3)34(18-22-11-13-23(30)14-12-22)27(36)19-35(26-8-6-7-25(31)28(26)32)40(38,39)24-15-9-20(2)10-16-24/h6-16,21H,4-5,17-19H2,1-3H3,(H,33,37).

What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 625.02 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132754770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).