4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

C24H22F3NO5S — CID 12017689

IUPAC4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22F3NO5S/c1-2-14-28(34(31,32)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)15-22(21)33-16-17-8-10-18(11-9-17)23(29)30/h3-13,15H,2,14,16H2,1H3,(H,29,30)
InChIKeyWSXHWSIXGDVONV-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.59
Rot. Bonds9

About 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 12017689) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID12017689
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22F3NO5S/c1-2-14-28(34(31,32)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)15-22(21)33-16-17-8-10-18(11-9-17)23(29)30/h3-13,15H,2,14,16H2,1H3,(H,29,30)
InChIKeyWSXHWSIXGDVONV-UHFFFAOYSA-N
XLogP5.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 12017689) is 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is CCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is WSXHWSIXGDVONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-2-14-28(34(31,32)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)15-22(21)33-16-17-8-10-18(11-9-17)23(29)30/h3-13,15H,2,14,16H2,1H3,(H,29,30).
What are the key properties of 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 493.50 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 12017689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).