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

C19H17ClFNO6S — CID 18984955

IUPAC2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(F)cc3Cl)C21
InChIInChI=1S/C19H17ClFNO6S/c20-12-8-10(21)4-7-16(12)29(25,26)22-13-5-6-14-18(13)11-2-1-3-15(19(11)28-14)27-9-17(23)24/h1-4,7-8,13-14,18,22H,5-6,9H2,(H,23,24)
InChIKeyUOULBYYJWYAICB-UHFFFAOYSA-N
MW441.86 g/mol
LogP2.93
Rot. Bonds6

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

2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984955) has the molecular formula C19H17ClFNO6S and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18984955
Molecular FormulaC19H17ClFNO6S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Name2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(F)cc3Cl)C21
InChIInChI=1S/C19H17ClFNO6S/c20-12-8-10(21)4-7-16(12)29(25,26)22-13-5-6-14-18(13)11-2-1-3-15(19(11)28-14)27-9-17(23)24/h1-4,7-8,13-14,18,22H,5-6,9H2,(H,23,24)
InChIKeyUOULBYYJWYAICB-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984955) is 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(F)cc3Cl)C21.
What is the InChIKey of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is UOULBYYJWYAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO6S/c20-12-8-10(21)4-7-16(12)29(25,26)22-13-5-6-14-18(13)11-2-1-3-15(19(11)28-14)27-9-17(23)24/h1-4,7-8,13-14,18,22H,5-6,9H2,(H,23,24).
What are the key properties of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 441.86 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).