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

C25H24F3NO5S — CID 12017690

IUPAC4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO5S/c1-17(2)15-29(35(32,33)21-6-4-3-5-7-21)22-13-12-20(25(26,27)28)14-23(22)34-16-18-8-10-19(11-9-18)24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)
InChIKeyAFOICKFOALRNDP-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.83
Rot. Bonds9

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

4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 12017690) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID12017690
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO5S/c1-17(2)15-29(35(32,33)21-6-4-3-5-7-21)22-13-12-20(25(26,27)28)14-23(22)34-16-18-8-10-19(11-9-18)24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)
InChIKeyAFOICKFOALRNDP-UHFFFAOYSA-N
XLogP5.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 12017690) is 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is AFOICKFOALRNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-17(2)15-29(35(32,33)21-6-4-3-5-7-21)22-13-12-20(25(26,27)28)14-23(22)34-16-18-8-10-19(11-9-18)24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 507.53 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 12017690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).