N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide

C21H17F4NO3S2 — CID 40817881

About N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide

N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 40817881) has the molecular formula C21H17F4NO3S2 and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 40817881
• Molecular Formula: C21H17F4NO3S2
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.06
• IUPAC Name: N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)ccc1F
• InChI: InChI=1S/C21H17F4NO3S2/c1-13-10-16(7-8-17(13)22)31(28,29)19(18-6-3-9-30-18)12-26-20(27)14-4-2-5-15(11-14)21(23,24)25/h2-11,19H,12H2,1H3,(H,26,27)/t19-/m0/s1
• InChIKey: OUKPSOGWURPKSO-IBGZPJMESA-N
• XLogP: 5.16
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide (CID 40817881) is N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide is Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)ccc1F.

What is the InChIKey of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OUKPSOGWURPKSO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17F4NO3S2/c1-13-10-16(7-8-17(13)22)31(28,29)19(18-6-3-9-30-18)12-26-20(27)14-4-2-5-15(11-14)21(23,24)25/h2-11,19H,12H2,1H3,(H,26,27)/t19-/m0/s1.

What are the key properties of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?

N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 471.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 40817881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).