2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid

C25H24F3NO6S — CID 44539342

IUPAC2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H24F3NO6S/c1-3-29(36(32,33)22-10-8-20(34-2)9-11-22)16-18-15-19(25(26,27)28)7-12-23(18)35-21-6-4-5-17(13-21)14-24(30)31/h4-13,15H,3,14,16H2,1-2H3,(H,30,31)
InChIKeyQMLCKTCRQQQIGI-UHFFFAOYSA-N
MW523.53 g/mol
LogP5.34
Rot. Bonds10

About 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid

2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 44539342) has the molecular formula C25H24F3NO6S and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID44539342
Molecular FormulaC25H24F3NO6S
Molecular Weight523.53 g/mol
Exact Mass523.13
IUPAC Name2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H24F3NO6S/c1-3-29(36(32,33)22-10-8-20(34-2)9-11-22)16-18-15-19(25(26,27)28)7-12-23(18)35-21-6-4-5-17(13-21)14-24(30)31/h4-13,15H,3,14,16H2,1-2H3,(H,30,31)
InChIKeyQMLCKTCRQQQIGI-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 44539342) is 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)O)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is QMLCKTCRQQQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO6S/c1-3-29(36(32,33)22-10-8-20(34-2)9-11-22)16-18-15-19(25(26,27)28)7-12-23(18)35-21-6-4-5-17(13-21)14-24(30)31/h4-13,15H,3,14,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 523.53 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44539342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).