2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

C20H18F3NO7S — CID 18984847

IUPAC2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccccc3C(F)(F)F)C21
InChIInChI=1S/C20H18F3NO7S/c21-20(22,23)11-5-1-2-7-15(11)32(28,29)24-18-12(25)8-14-17(18)10-4-3-6-13(19(10)31-14)30-9-16(26)27/h1-7,12,14,17-18,24-25H,8-9H2,(H,26,27)
InChIKeyKJEHJBAUAXKEGC-UHFFFAOYSA-N
MW473.43 g/mol
LogP2.13
Rot. Bonds6

About 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984847) has the molecular formula C20H18F3NO7S and a molecular weight of 473.43 g/mol. Its IUPAC name is 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18984847
Molecular FormulaC20H18F3NO7S
Molecular Weight473.43 g/mol
Exact Mass473.08
IUPAC Name2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccccc3C(F)(F)F)C21
InChIInChI=1S/C20H18F3NO7S/c21-20(22,23)11-5-1-2-7-15(11)32(28,29)24-18-12(25)8-14-17(18)10-4-3-6-13(19(10)31-14)30-9-16(26)27/h1-7,12,14,17-18,24-25H,8-9H2,(H,26,27)
InChIKeyKJEHJBAUAXKEGC-UHFFFAOYSA-N
XLogP2.13
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 67670056
2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 154481673
2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 54383314
2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18985020
2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid
CID 139903774
2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984917
2-[[2-methoxy-1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984922
N-(2,5-dihydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)benzenesulfonamide
CID 77333168
methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate
CID 139903794
2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984932
2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 67667659
3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 18985063

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984847) is 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccccc3C(F)(F)F)C21.
What is the InChIKey of 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is KJEHJBAUAXKEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO7S/c21-20(22,23)11-5-1-2-7-15(11)32(28,29)24-18-12(25)8-14-17(18)10-4-3-6-13(19(10)31-14)30-9-16(26)27/h1-7,12,14,17-18,24-25H,8-9H2,(H,26,27).
What are the key properties of 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 473.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).