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

C36H40ClN3O4S — CID 133258725

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

N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258725) has the molecular formula C36H40ClN3O4S and a molecular weight of 646.25 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133258725
• Molecular Formula: C36H40ClN3O4S
• Molecular Weight: 646.25 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H40ClN3O4S/c1-4-5-21-38-36(42)34(24-29-12-7-6-8-13-29)39(25-30-14-10-15-31(37)23-30)35(41)26-40(32-16-9-11-28(3)22-32)45(43,44)33-19-17-27(2)18-20-33/h6-20,22-23,34H,4-5,21,24-26H2,1-3H3,(H,38,42)
• InChIKey: IUYREENBKPGNHD-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	6.71
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-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133258725) is N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is IUYREENBKPGNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S/c1-4-5-21-38-36(42)34(24-29-12-7-6-8-13-29)39(25-30-14-10-15-31(37)23-30)35(41)26-40(32-16-9-11-28(3)22-32)45(43,44)33-19-17-27(2)18-20-33/h6-20,22-23,34H,4-5,21,24-26H2,1-3H3,(H,38,42).

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

N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 646.25 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).