2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid

C21H22F3NO5S — CID 25026863

IUPAC2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
SMILESCC(C)c1ccc(S(=O)(=O)NC2Cc3ccc(OCC(=O)O)cc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO5S/c1-12(2)13-4-6-19(18(10-13)21(22,23)24)31(28,29)25-16-7-14-3-5-17(9-15(14)8-16)30-11-20(26)27/h3-6,9-10,12,16,25H,7-8,11H2,1-2H3,(H,26,27)
InChIKeyQZLGBNRCTGBABR-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.74
Rot. Bonds7

About 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid

2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid (PubChem CID 25026863) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
PubChem CID25026863
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
SMILESCC(C)c1ccc(S(=O)(=O)NC2Cc3ccc(OCC(=O)O)cc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO5S/c1-12(2)13-4-6-19(18(10-13)21(22,23)24)31(28,29)25-16-7-14-3-5-17(9-15(14)8-16)30-11-20(26)27/h3-6,9-10,12,16,25H,7-8,11H2,1-2H3,(H,26,27)
InChIKeyQZLGBNRCTGBABR-UHFFFAOYSA-N
XLogP3.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid (CID 25026863) is 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid is CC(C)c1ccc(S(=O)(=O)NC2Cc3ccc(OCC(=O)O)cc3C2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The InChIKey is QZLGBNRCTGBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-12(2)13-4-6-19(18(10-13)21(22,23)24)31(28,29)25-16-7-14-3-5-17(9-15(14)8-16)30-11-20(26)27/h3-6,9-10,12,16,25H,7-8,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid has a molecular weight of 457.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 25026863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).