2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid

C20H21NO6S — CID 18984845

IUPAC2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid
SMILESO=C(O)c1cccc2c1OC1CC(O)C(NS(=O)(=O)CCc3ccccc3)C21
InChIInChI=1S/C20H21NO6S/c22-15-11-16-17(13-7-4-8-14(20(23)24)19(13)27-16)18(15)21-28(25,26)10-9-12-5-2-1-3-6-12/h1-8,15-18,21-22H,9-11H2,(H,23,24)
InChIKeyDMJZFRIBPBKKAV-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.52
Rot. Bonds6

About 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid

2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid (PubChem CID 18984845) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid
PubChem CID18984845
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid
SMILESO=C(O)c1cccc2c1OC1CC(O)C(NS(=O)(=O)CCc3ccccc3)C21
InChIInChI=1S/C20H21NO6S/c22-15-11-16-17(13-7-4-8-14(20(23)24)19(13)27-16)18(15)21-28(25,26)10-9-12-5-2-1-3-6-12/h1-8,15-18,21-22H,9-11H2,(H,23,24)
InChIKeyDMJZFRIBPBKKAV-UHFFFAOYSA-N
XLogP1.52
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid?
The IUPAC name of 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid (CID 18984845) is 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid?
The canonical SMILES for 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid is O=C(O)c1cccc2c1OC1CC(O)C(NS(=O)(=O)CCc3ccccc3)C21.
What is the InChIKey of 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid?
The InChIKey is DMJZFRIBPBKKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c22-15-11-16-17(13-7-4-8-14(20(23)24)19(13)27-16)18(15)21-28(25,26)10-9-12-5-2-1-3-6-12/h1-8,15-18,21-22H,9-11H2,(H,23,24).
What are the key properties of 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid?
2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(2-phenylethylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylic acid is sourced from PubChem (CID 18984845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).