N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

C29H35F3N2O6S2 — CID 3314450

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3314450) has the molecular formula C29H35F3N2O6S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3314450
• Molecular Formula: C29H35F3N2O6S2
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.19
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H35F3N2O6S2/c1-4-40-16-7-14-34(42(36,37)25-10-5-8-23(19-25)29(30,31)32)21-28(35)33(20-24-9-6-17-41-24)15-13-22-11-12-26(38-2)27(18-22)39-3/h5-6,8-12,17-19H,4,7,13-16,20-21H2,1-3H3
• InChIKey: ZJJPDTJAEUJSNJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
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 N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 3314450) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is ZJJPDTJAEUJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O6S2/c1-4-40-16-7-14-34(42(36,37)25-10-5-8-23(19-25)29(30,31)32)21-28(35)33(20-24-9-6-17-41-24)15-13-22-11-12-26(38-2)27(18-22)39-3/h5-6,8-12,17-19H,4,7,13-16,20-21H2,1-3H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 628.74 g/mol, XLogP of 5.47, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3314450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).