4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

C24H23F3N2O5S — CID 23106362

IUPAC4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C24H23F3N2O5S/c1-16(2)14-29(35(32,33)20-4-3-11-28-13-20)21-10-9-19(24(25,26)27)12-22(21)34-15-17-5-7-18(8-6-17)23(30)31/h3-13,16H,14-15H2,1-2H3,(H,30,31)
InChIKeyRUZPDBKMOKUZCP-UHFFFAOYSA-N
MW508.52 g/mol
LogP5.23
Rot. Bonds9

About 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 23106362) has the molecular formula C24H23F3N2O5S and a molecular weight of 508.52 g/mol. Its IUPAC name is 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID23106362
Molecular FormulaC24H23F3N2O5S
Molecular Weight508.52 g/mol
Exact Mass508.13
IUPAC Name4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C24H23F3N2O5S/c1-16(2)14-29(35(32,33)20-4-3-11-28-13-20)21-10-9-19(24(25,26)27)12-22(21)34-15-17-5-7-18(8-6-17)23(30)31/h3-13,16H,14-15H2,1-2H3,(H,30,31)
InChIKeyRUZPDBKMOKUZCP-UHFFFAOYSA-N
XLogP5.23
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 23106362) is 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccnc1.
What is the InChIKey of 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is RUZPDBKMOKUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5S/c1-16(2)14-29(35(32,33)20-4-3-11-28-13-20)21-10-9-19(24(25,26)27)12-22(21)34-15-17-5-7-18(8-6-17)23(30)31/h3-13,16H,14-15H2,1-2H3,(H,30,31).
What are the key properties of 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 508.52 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23106362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).