2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid

C18H18F3NO5S — CID 14579416

IUPAC2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid
SMILESCC(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H18F3NO5S/c1-12(13-2-6-15(7-3-13)27-11-17(23)24)10-22-28(25,26)16-8-4-14(5-9-16)18(19,20)21/h2-9,12,22H,10-11H2,1H3,(H,23,24)
InChIKeyPETIZDMZAVOCGM-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.25
Rot. Bonds8

About 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid

2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid (PubChem CID 14579416) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid
PubChem CID14579416
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid
SMILESCC(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H18F3NO5S/c1-12(13-2-6-15(7-3-13)27-11-17(23)24)10-22-28(25,26)16-8-4-14(5-9-16)18(19,20)21/h2-9,12,22H,10-11H2,1H3,(H,23,24)
InChIKeyPETIZDMZAVOCGM-UHFFFAOYSA-N
XLogP3.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Sulotroban
CID 51550
2-(4''-(N,N-diethylsulfamoyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11258980
(2R)-3-methyl-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 56928417
(2R)-3-methyl-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57392045
(2R)-3-methyl-2-[[4-[4-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57395492
(2R)-2-[[4-[4-[(3-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57402485
2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 10430540
[1,1'-Biphenyl]-4-sulfonamide, N-(4-hydroxybutyl)-4'-(trifluoromethoxy)-
CID 11509340
(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390234
p-[2-(p-Amidinobenzenesulphonamido)ethyl]phenoxyacetic acid
CID 9976875
2-[2,6-Difluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10387245
2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetic acid
CID 14620892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid (CID 14579416) is 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid is CC(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid?
The InChIKey is PETIZDMZAVOCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-12(13-2-6-15(7-3-13)27-11-17(23)24)10-22-28(25,26)16-8-4-14(5-9-16)18(19,20)21/h2-9,12,22H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid?
2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid has a molecular weight of 417.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 14579416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).