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

C19H17ClFNO7S — CID 18985017

IUPAC2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(F)cc3Cl)C21
InChIInChI=1S/C19H17ClFNO7S/c20-11-6-9(21)4-5-15(11)30(26,27)22-18-12(23)7-14-17(18)10-2-1-3-13(19(10)29-14)28-8-16(24)25/h1-6,12,14,17-18,22-23H,7-8H2,(H,24,25)
InChIKeyZWOHLFQDRYCUFV-UHFFFAOYSA-N
MW457.86 g/mol
LogP1.90
Rot. Bonds6

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

2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18985017) has the molecular formula C19H17ClFNO7S and a molecular weight of 457.86 g/mol. Its IUPAC name is 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-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-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18985017
Molecular FormulaC19H17ClFNO7S
Molecular Weight457.86 g/mol
Exact Mass457.04
IUPAC Name2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(F)cc3Cl)C21
InChIInChI=1S/C19H17ClFNO7S/c20-11-6-9(21)4-5-15(11)30(26,27)22-18-12(23)7-14-17(18)10-2-1-3-13(19(10)29-14)28-8-16(24)25/h1-6,12,14,17-18,22-23H,7-8H2,(H,24,25)
InChIKeyZWOHLFQDRYCUFV-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-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-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18985017) is 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-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-hydroxy-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-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(F)cc3Cl)C21.
What is the InChIKey of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is ZWOHLFQDRYCUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO7S/c20-11-6-9(21)4-5-15(11)30(26,27)22-18-12(23)7-14-17(18)10-2-1-3-13(19(10)29-14)28-8-16(24)25/h1-6,12,14,17-18,22-23H,7-8H2,(H,24,25).
What are the key properties of 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 457.86 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18985017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).