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

C26H25NO6S — CID 18984835

IUPAC3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C21
InChIInChI=1S/C26H25NO6S/c28-24(29)16-9-17-5-4-8-21-25-22(14-15-23(25)33-26(17)21)27-34(30,31)20-12-10-19(11-13-20)32-18-6-2-1-3-7-18/h1-8,10-13,22-23,25,27H,9,14-16H2,(H,28,29)
InChIKeyIWELINNJIYFXOO-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.48
Rot. Bonds8

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

3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (PubChem CID 18984835) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
PubChem CID18984835
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C21
InChIInChI=1S/C26H25NO6S/c28-24(29)16-9-17-5-4-8-21-25-22(14-15-23(25)33-26(17)21)27-34(30,31)20-12-10-19(11-13-20)32-18-6-2-1-3-7-18/h1-8,10-13,22-23,25,27H,9,14-16H2,(H,28,29)
InChIKeyIWELINNJIYFXOO-UHFFFAOYSA-N
XLogP4.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (CID 18984835) is 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is O=C(O)CCc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C21.
What is the InChIKey of 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The InChIKey is IWELINNJIYFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c28-24(29)16-9-17-5-4-8-21-25-22(14-15-23(25)33-26(17)21)27-34(30,31)20-12-10-19(11-13-20)32-18-6-2-1-3-7-18/h1-8,10-13,22-23,25,27H,9,14-16H2,(H,28,29).
What are the key properties of 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid has a molecular weight of 479.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 18984835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).