N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide

C26H24ClF4NO4S — CID 144958481

About N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide

N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 144958481) has the molecular formula C26H24ClF4NO4S and a molecular weight of 557.99 g/mol. Its IUPAC name is N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 144958481
• Molecular Formula: C26H24ClF4NO4S
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.11
• IUPAC Name: N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide
• SMILES: C/C(=C\c1ccc(O)c(N(CCC(C)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H24ClF4NO4S/c1-16(25-21(27)7-4-8-22(25)28)13-18-9-10-24(34)23(14-18)32(12-11-17(2)33)37(35,36)20-6-3-5-19(15-20)26(29,30)31/h3-10,13-15,17,33-34H,11-12H2,1-2H3/b16-13+
• InChIKey: NTMIBZDWTFANGJ-DTQAZKPQSA-N
• XLogP: 6.73
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide (CID 144958481) is N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide is C/C(=C\c1ccc(O)c(N(CCC(C)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1)c1c(F)cccc1Cl.

What is the InChIKey of N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is NTMIBZDWTFANGJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H24ClF4NO4S/c1-16(25-21(27)7-4-8-22(25)28)13-18-9-10-24(34)23(14-18)32(12-11-17(2)33)37(35,36)20-6-3-5-19(15-20)26(29,30)31/h3-10,13-15,17,33-34H,11-12H2,1-2H3/b16-13+.

What are the key properties of N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide?

N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 557.99 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 144958481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).