N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

C38H44ClN3O8S — CID 133258844

About N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258844) has the molecular formula C38H44ClN3O8S and a molecular weight of 738.30 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133258844
• Molecular Formula: C38H44ClN3O8S
• Molecular Weight: 738.30 g/mol
• Exact Mass: 737.25
• IUPAC Name: N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C38H44ClN3O8S/c1-6-7-20-40-38(44)33(22-27-12-9-8-10-13-27)41(25-28-14-11-15-29(39)21-28)37(43)26-42(32-23-30(47-2)16-18-34(32)48-3)51(45,46)31-17-19-35(49-4)36(24-31)50-5/h8-19,21,23-24,33H,6-7,20,22,25-26H2,1-5H3,(H,40,44)
• InChIKey: MUUWZUBLBBWSFS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.30
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 133258844) is N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is MUUWZUBLBBWSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O8S/c1-6-7-20-40-38(44)33(22-27-12-9-8-10-13-27)41(25-28-14-11-15-29(39)21-28)37(43)26-42(32-23-30(47-2)16-18-34(32)48-3)51(45,46)31-17-19-35(49-4)36(24-31)50-5/h8-19,21,23-24,33H,6-7,20,22,25-26H2,1-5H3,(H,40,44).

What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 738.30 g/mol, XLogP of 6.13, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).