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

C21H18N2O5S — CID 18984899

IUPAC(E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESN#Cc1ccc(S(=O)(=O)NC2CCC3Oc4c(/C=C/C(=O)O)cccc4C23)cc1
InChIInChI=1S/C21H18N2O5S/c22-12-13-4-7-15(8-5-13)29(26,27)23-17-9-10-18-20(17)16-3-1-2-14(21(16)28-18)6-11-19(24)25/h1-8,11,17-18,20,23H,9-10H2,(H,24,25)/b11-6+
InChIKeyMEQQTXRPJIVHRP-IZZDOVSWSA-N
MW410.45 g/mol
LogP2.64
Rot. Bonds5

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

(E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (PubChem CID 18984899) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
PubChem CID18984899
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESN#Cc1ccc(S(=O)(=O)NC2CCC3Oc4c(/C=C/C(=O)O)cccc4C23)cc1
InChIInChI=1S/C21H18N2O5S/c22-12-13-4-7-15(8-5-13)29(26,27)23-17-9-10-18-20(17)16-3-1-2-14(21(16)28-18)6-11-19(24)25/h1-8,11,17-18,20,23H,9-10H2,(H,24,25)/b11-6+
InChIKeyMEQQTXRPJIVHRP-IZZDOVSWSA-N
XLogP2.64
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.64
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 (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (CID 18984899) is (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is N#Cc1ccc(S(=O)(=O)NC2CCC3Oc4c(/C=C/C(=O)O)cccc4C23)cc1.
What is the InChIKey of (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is MEQQTXRPJIVHRP-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18N2O5S/c22-12-13-4-7-15(8-5-13)29(26,27)23-17-9-10-18-20(17)16-3-1-2-14(21(16)28-18)6-11-19(24)25/h1-8,11,17-18,20,23H,9-10H2,(H,24,25)/b11-6+.
What are the key properties of (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 410.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 18984899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).