2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide

C28H33ClN2O7S — CID 43896535

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide (PubChem CID 43896535) has the molecular formula C28H33ClN2O7S and a molecular weight of 577.10 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
• PubChem CID: 43896535
• Molecular Formula: C28H33ClN2O7S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
• SMILES: CCOc1ccc(CCCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H33ClN2O7S/c1-5-38-22-11-8-20(9-12-22)7-6-16-30-28(32)19-31(24-17-21(29)10-14-25(24)35-2)39(33,34)23-13-15-26(36-3)27(18-23)37-4/h8-15,17-18H,5-7,16,19H2,1-4H3,(H,30,32)
• InChIKey: BXTRTUJRVUOMQA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?

The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide (CID 43896535) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?

The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide is CCOc1ccc(CCCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?

The InChIKey is BXTRTUJRVUOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O7S/c1-5-38-22-11-8-20(9-12-22)7-6-16-30-28(32)19-31(24-17-21(29)10-14-25(24)35-2)39(33,34)23-13-15-26(36-3)27(18-23)37-4/h8-15,17-18H,5-7,16,19H2,1-4H3,(H,30,32).

What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide has a molecular weight of 577.10 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 43896535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).