N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C28H33F3N2O5S2 — CID 3548658

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 3548658) has the molecular formula C28H33F3N2O5S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
• PubChem CID: 3548658
• Molecular Formula: C28H33F3N2O5S2
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C28H33F3N2O5S2/c1-19(2)33(40(35,36)24-8-6-7-22(16-24)28(29,30)31)18-27(34)32(17-23-11-9-20(3)39-23)14-13-21-10-12-25(37-4)26(15-21)38-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3
• InChIKey: LLCDNGFKUXMPOE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 3548658) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

The InChIKey is LLCDNGFKUXMPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O5S2/c1-19(2)33(40(35,36)24-8-6-7-22(16-24)28(29,30)31)18-27(34)32(17-23-11-9-20(3)39-23)14-13-21-10-12-25(37-4)26(15-21)38-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 598.71 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 3548658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).