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

C21H21NO6S — CID 54355784

IUPAC3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCC3Oc4c(C=CC(=O)O)cccc4C23)cc1
InChIInChI=1S/C21H21NO6S/c1-27-14-6-8-15(9-7-14)29(25,26)22-17-10-11-18-20(17)16-4-2-3-13(21(16)28-18)5-12-19(23)24/h2-9,12,17-18,20,22H,10-11H2,1H3,(H,23,24)
InChIKeyUIZVIICZFCATST-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.78
Rot. Bonds6

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

3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (PubChem CID 54355784) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
PubChem CID54355784
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCC3Oc4c(C=CC(=O)O)cccc4C23)cc1
InChIInChI=1S/C21H21NO6S/c1-27-14-6-8-15(9-7-14)29(25,26)22-17-10-11-18-20(17)16-4-2-3-13(21(16)28-18)5-12-19(23)24/h2-9,12,17-18,20,22H,10-11H2,1H3,(H,23,24)
InChIKeyUIZVIICZFCATST-UHFFFAOYSA-N
XLogP2.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (CID 54355784) is 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is COc1ccc(S(=O)(=O)NC2CCC3Oc4c(C=CC(=O)O)cccc4C23)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is UIZVIICZFCATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-27-14-6-8-15(9-7-14)29(25,26)22-17-10-11-18-20(17)16-4-2-3-13(21(16)28-18)5-12-19(23)24/h2-9,12,17-18,20,22H,10-11H2,1H3,(H,23,24).
What are the key properties of 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 415.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54355784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).