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

C23H21NO6S — CID 18984932

IUPAC2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc4ccccc4c3)C21
InChIInChI=1S/C23H21NO6S/c25-21(26)13-29-20-7-3-6-17-22-18(10-11-19(22)30-23(17)20)24-31(27,28)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,12,18-19,22,24H,10-11,13H2,(H,25,26)
InChIKeyFNIBYVAQIYZLPJ-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.29
Rot. Bonds6

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

2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984932) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18984932
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc4ccccc4c3)C21
InChIInChI=1S/C23H21NO6S/c25-21(26)13-29-20-7-3-6-17-22-18(10-11-19(22)30-23(17)20)24-31(27,28)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,12,18-19,22,24H,10-11,13H2,(H,25,26)
InChIKeyFNIBYVAQIYZLPJ-UHFFFAOYSA-N
XLogP3.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 67667659
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-[[(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-[[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
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-[[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-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984944
(E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 18985022
2-[[2-hydroxy-1-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984847

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984932) is 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CCC(NS(=O)(=O)c3ccc4ccccc4c3)C21.
What is the InChIKey of 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is FNIBYVAQIYZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c25-21(26)13-29-20-7-3-6-17-22-18(10-11-19(22)30-23(17)20)24-31(27,28)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,12,18-19,22,24H,10-11,13H2,(H,25,26).
What are the key properties of 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).