2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid

C25H24F3NO6S — CID 22672040

IUPAC2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO6S/c1-17(2)29(36(32,33)21-6-4-3-5-7-21)22-13-10-19(25(26,27)28)14-23(22)35-15-18-8-11-20(12-9-18)34-16-24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)
InChIKeyCUVXPCDIQQPXKY-UHFFFAOYSA-N
MW523.53 g/mol
LogP5.35
Rot. Bonds10

About 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid

2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid (PubChem CID 22672040) has the molecular formula C25H24F3NO6S and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid
PubChem CID22672040
Molecular FormulaC25H24F3NO6S
Molecular Weight523.53 g/mol
Exact Mass523.13
IUPAC Name2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO6S/c1-17(2)29(36(32,33)21-6-4-3-5-7-21)22-13-10-19(25(26,27)28)14-23(22)35-15-18-8-11-20(12-9-18)34-16-24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)
InChIKeyCUVXPCDIQQPXKY-UHFFFAOYSA-N
XLogP5.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid (CID 22672040) is 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid is CC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid?
The InChIKey is CUVXPCDIQQPXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO6S/c1-17(2)29(36(32,33)21-6-4-3-5-7-21)22-13-10-19(25(26,27)28)14-23(22)35-15-18-8-11-20(12-9-18)34-16-24(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid?
2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid has a molecular weight of 523.53 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 22672040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).