2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid

C19H17ClFNO7S — CID 67668011

IUPAC2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid
SMILESO=C(O)C(O)(NS(=O)(=O)c1ccc(F)cc1Cl)Oc1cccc2c1OC1CCCC21
InChIInChI=1S/C19H17ClFNO7S/c20-13-9-10(21)7-8-16(13)30(26,27)22-19(25,18(23)24)29-15-6-2-4-12-11-3-1-5-14(11)28-17(12)15/h2,4,6-9,11,14,22,25H,1,3,5H2,(H,23,24)
InChIKeyMXLVUGZPWISODX-UHFFFAOYSA-N
MW457.86 g/mol
LogP2.60
Rot. Bonds6

About 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid

2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid (PubChem CID 67668011) has the molecular formula C19H17ClFNO7S and a molecular weight of 457.86 g/mol. Its IUPAC name is 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid
PubChem CID67668011
Molecular FormulaC19H17ClFNO7S
Molecular Weight457.86 g/mol
Exact Mass457.04
IUPAC Name2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid
SMILESO=C(O)C(O)(NS(=O)(=O)c1ccc(F)cc1Cl)Oc1cccc2c1OC1CCCC21
InChIInChI=1S/C19H17ClFNO7S/c20-13-9-10(21)7-8-16(13)30(26,27)22-19(25,18(23)24)29-15-6-2-4-12-11-3-1-5-14(11)28-17(12)15/h2,4,6-9,11,14,22,25H,1,3,5H2,(H,23,24)
InChIKeyMXLVUGZPWISODX-UHFFFAOYSA-N
XLogP2.60
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid?
The IUPAC name of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid (CID 67668011) is 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid?
The canonical SMILES for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid is O=C(O)C(O)(NS(=O)(=O)c1ccc(F)cc1Cl)Oc1cccc2c1OC1CCCC21.
What is the InChIKey of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid?
The InChIKey is MXLVUGZPWISODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO7S/c20-13-9-10(21)7-8-16(13)30(26,27)22-19(25,18(23)24)29-15-6-2-4-12-11-3-1-5-14(11)28-17(12)15/h2,4,6-9,11,14,22,25H,1,3,5H2,(H,23,24).
What are the key properties of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid?
2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid has a molecular weight of 457.86 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxyacetic acid is sourced from PubChem (CID 67668011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).