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

C25H22ClNO8S — CID 18985020

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

2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18985020) has the molecular formula C25H22ClNO8S and a molecular weight of 531.97 g/mol. Its IUPAC name is 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
• PubChem CID: 18985020
• Molecular Formula: C25H22ClNO8S
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1OC1CC(O)C(NS(=O)(=O)c3ccc(Oc4ccccc4)c(Cl)c3)C21
• InChI: InChI=1S/C25H22ClNO8S/c26-17-11-15(9-10-19(17)34-14-5-2-1-3-6-14)36(31,32)27-24-18(28)12-21-23(24)16-7-4-8-20(25(16)35-21)33-13-22(29)30/h1-11,18,21,23-24,27-28H,12-13H2,(H,29,30)
• InChIKey: RPZQQXYNIZVTPZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18985020) is 2-[[1-[(3-chloro-4-phenoxyphenyl)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-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[1-[(3-chloro-4-phenoxyphenyl)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(Oc4ccccc4)c(Cl)c3)C21.

What is the InChIKey of 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

The InChIKey is RPZQQXYNIZVTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO8S/c26-17-11-15(9-10-19(17)34-14-5-2-1-3-6-14)36(31,32)27-24-18(28)12-21-23(24)16-7-4-8-20(25(16)35-21)33-13-22(29)30/h1-11,18,21,23-24,27-28H,12-13H2,(H,29,30).

What are the key properties of 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 531.97 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3-chloro-4-phenoxyphenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18985020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).