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

C20H21NO6S — CID 67667659

IUPAC2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCc1cccc(S(=O)(=O)NC2CCC3Oc4c(OCC(=O)O)cccc4C23)c1
InChIInChI=1S/C20H21NO6S/c1-12-4-2-5-13(10-12)28(24,25)21-15-8-9-16-19(15)14-6-3-7-17(20(14)27-16)26-11-18(22)23/h2-7,10,15-16,19,21H,8-9,11H2,1H3,(H,22,23)
InChIKeyRPQCMUNBJMPTPJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.44
Rot. Bonds6

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

2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 67667659) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID67667659
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCc1cccc(S(=O)(=O)NC2CCC3Oc4c(OCC(=O)O)cccc4C23)c1
InChIInChI=1S/C20H21NO6S/c1-12-4-2-5-13(10-12)28(24,25)21-15-8-9-16-19(15)14-6-3-7-17(20(14)27-16)26-11-18(22)23/h2-7,10,15-16,19,21H,8-9,11H2,1H3,(H,22,23)
InChIKeyRPQCMUNBJMPTPJ-UHFFFAOYSA-N
XLogP2.44
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18985061
2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984932
2-[[(8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 67670056
2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 154481673
2-[[2-methoxy-1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984922
2-[[1-[(4-iodophenyl)sulfonylamino]-2-methoxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984917
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
2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984944
3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 18984835
3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 54355784
2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 54383314
2-[[(5R)-5-[[3-methyl-4-(3-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192565

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 67667659) is 2-[[1-[(3-methylphenyl)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-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is Cc1cccc(S(=O)(=O)NC2CCC3Oc4c(OCC(=O)O)cccc4C23)c1.
What is the InChIKey of 2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is RPQCMUNBJMPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-12-4-2-5-13(10-12)28(24,25)21-15-8-9-16-19(15)14-6-3-7-17(20(14)27-16)26-11-18(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-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 403.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 67667659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).