2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide

C28H31F3N2O6S — CID 43901277

About 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide (PubChem CID 43901277) has the molecular formula C28H31F3N2O6S and a molecular weight of 580.63 g/mol. Its IUPAC name is 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
• PubChem CID: 43901277
• Molecular Formula: C28H31F3N2O6S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
• SMILES: CCOc1ccc(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H31F3N2O6S/c1-4-39-23-12-10-20(11-13-23)7-6-16-32-27(34)19-33(22-9-5-8-21(17-22)28(29,30)31)40(35,36)24-14-15-25(37-2)26(18-24)38-3/h5,8-15,17-18H,4,6-7,16,19H2,1-3H3,(H,32,34)
• InChIKey: XRDXHDMHVZWYMG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide (CID 43901277) is 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide.

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

The canonical SMILES for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide is CCOc1ccc(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is XRDXHDMHVZWYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O6S/c1-4-39-23-12-10-20(11-13-23)7-6-16-32-27(34)19-33(22-9-5-8-21(17-22)28(29,30)31)40(35,36)24-14-15-25(37-2)26(18-24)38-3/h5,8-15,17-18H,4,6-7,16,19H2,1-3H3,(H,32,34).

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

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide has a molecular weight of 580.63 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 43901277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).