2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid

C21H23NO7S — CID 139903774

IUPAC2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccccc3)C21)C(=O)O
InChIInChI=1S/C21H23NO7S/c1-21(2,20(24)25)29-15-10-6-9-13-17-16(28-19(13)15)11-14(23)18(17)22-30(26,27)12-7-4-3-5-8-12/h3-10,14,16-18,22-23H,11H2,1-2H3,(H,24,25)
InChIKeyILJJWIUOMOBWFR-UHFFFAOYSA-N
MW433.48 g/mol
LogP1.88
Rot. Bonds6

About 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid

2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid (PubChem CID 139903774) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid
PubChem CID139903774
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccccc3)C21)C(=O)O
InChIInChI=1S/C21H23NO7S/c1-21(2,20(24)25)29-15-10-6-9-13-17-16(28-19(13)15)11-14(23)18(17)22-30(26,27)12-7-4-3-5-8-12/h3-10,14,16-18,22-23H,11H2,1-2H3,(H,24,25)
InChIKeyILJJWIUOMOBWFR-UHFFFAOYSA-N
XLogP1.88
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid (CID 139903774) is 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid is CC(C)(Oc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccccc3)C21)C(=O)O.
What is the InChIKey of 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid?
The InChIKey is ILJJWIUOMOBWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-21(2,20(24)25)29-15-10-6-9-13-17-16(28-19(13)15)11-14(23)18(17)22-30(26,27)12-7-4-3-5-8-12/h3-10,14,16-18,22-23H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid?
2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid has a molecular weight of 433.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 139903774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).