ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide

C25H23F4NO2S3 — CID 143928473

About ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide

ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide (PubChem CID 143928473) has the molecular formula C25H23F4NO2S3 and a molecular weight of 541.66 g/mol. Its IUPAC name is ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
• PubChem CID: 143928473
• Molecular Formula: C25H23F4NO2S3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.08
• IUPAC Name: ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
• SMILES: CC.Cc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2S)cc1
• InChI: InChI=1S/C23H17F4NO2S3.C2H6/c1-14-6-9-16(10-7-14)33(29,30)28(22-21(31)17-4-2-3-5-20(17)32-22)13-15-8-11-19(24)18(12-15)23(25,26)27;1-2/h2-12,31H,13H2,1H3;1-2H3
• InChIKey: XBRJEKLOVPCVDI-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 37.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide?

The IUPAC name of ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide (CID 143928473) is ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide.

What is the SMILES notation for ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide?

The canonical SMILES for ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide is CC.Cc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2S)cc1.

What is the InChIKey of ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide?

The InChIKey is XBRJEKLOVPCVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO2S3.C2H6/c1-14-6-9-16(10-7-14)33(29,30)28(22-21(31)17-4-2-3-5-20(17)32-22)13-15-8-11-19(24)18(12-15)23(25,26)27;1-2/h2-12,31H,13H2,1H3;1-2H3.

What are the key properties of ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide?

ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide has a molecular weight of 541.66 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 143928473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).