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

C20H21NO7S — CID 18985061

IUPAC2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCOc1cccc(S(=O)(=O)NC2CCC3Oc4c(OCC(=O)O)cccc4C23)c1
InChIInChI=1S/C20H21NO7S/c1-26-12-4-2-5-13(10-12)29(24,25)21-15-8-9-16-19(15)14-6-3-7-17(20(14)28-16)27-11-18(22)23/h2-7,10,15-16,19,21H,8-9,11H2,1H3,(H,22,23)
InChIKeyYZOMYSBZNYTLSI-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.14
Rot. Bonds7

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

2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18985061) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18985061
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCOc1cccc(S(=O)(=O)NC2CCC3Oc4c(OCC(=O)O)cccc4C23)c1
InChIInChI=1S/C20H21NO7S/c1-26-12-4-2-5-13(10-12)29(24,25)21-15-8-9-16-19(15)14-6-3-7-17(20(14)28-16)27-11-18(22)23/h2-7,10,15-16,19,21H,8-9,11H2,1H3,(H,22,23)
InChIKeyYZOMYSBZNYTLSI-UHFFFAOYSA-N
XLogP2.14
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18985061) is 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is COc1cccc(S(=O)(=O)NC2CCC3Oc4c(OCC(=O)O)cccc4C23)c1.
What is the InChIKey of 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is YZOMYSBZNYTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-26-12-4-2-5-13(10-12)29(24,25)21-15-8-9-16-19(15)14-6-3-7-17(20(14)28-16)27-11-18(22)23/h2-7,10,15-16,19,21H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 419.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18985061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).