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

C19H17ClFNO6S — CID 67670253

IUPAC2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)C(NS(=O)(=O)c1ccc(F)cc1Cl)Oc1cccc2c1OC1CCCC21
InChIInChI=1S/C19H17ClFNO6S/c20-13-9-10(21)7-8-16(13)29(25,26)22-18(19(23)24)28-15-6-2-4-12-11-3-1-5-14(11)27-17(12)15/h2,4,6-9,11,14,18,22H,1,3,5H2,(H,23,24)
InChIKeyGJZFTKMQXHXBJK-UHFFFAOYSA-N
MW441.86 g/mol
LogP3.28
Rot. Bonds6

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

2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 67670253) has the molecular formula C19H17ClFNO6S and a molecular weight of 441.86 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]acetic acid.

Molecular Properties

Compound Name2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid
PubChem CID67670253
Molecular FormulaC19H17ClFNO6S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Name2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)C(NS(=O)(=O)c1ccc(F)cc1Cl)Oc1cccc2c1OC1CCCC21
InChIInChI=1S/C19H17ClFNO6S/c20-13-9-10(21)7-8-16(13)29(25,26)22-18(19(23)24)28-15-6-2-4-12-11-3-1-5-14(11)27-17(12)15/h2,4,6-9,11,14,18,22H,1,3,5H2,(H,23,24)
InChIKeyGJZFTKMQXHXBJK-UHFFFAOYSA-N
XLogP3.28
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]acetic acid?
The IUPAC name of 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid (CID 67670253) is 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic 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]acetic acid?
The canonical SMILES for 2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid is O=C(O)C(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]acetic acid?
The InChIKey is GJZFTKMQXHXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO6S/c20-13-9-10(21)7-8-16(13)29(25,26)22-18(19(23)24)28-15-6-2-4-12-11-3-1-5-14(11)27-17(12)15/h2,4,6-9,11,14,18,22H,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]acetic acid?
2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yloxy)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 441.86 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]acetic acid is sourced from PubChem (CID 67670253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).