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

C26H23NO5S — CID 18985022

IUPAC(E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C21
InChIInChI=1S/C26H23NO5S/c28-24(29)16-11-19-7-4-8-21-25-22(14-15-23(25)32-26(19)21)27-33(30,31)20-12-9-18(10-13-20)17-5-2-1-3-6-17/h1-13,16,22-23,25,27H,14-15H2,(H,28,29)/b16-11+
InChIKeyPHJZWNVPOZRJGT-LFIBNONCSA-N
MW461.54 g/mol
LogP4.44
Rot. Bonds6

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

(E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (PubChem CID 18985022) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is (E)-3-[1-[(4-phenylphenyl)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-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
PubChem CID18985022
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name(E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C21
InChIInChI=1S/C26H23NO5S/c28-24(29)16-11-19-7-4-8-21-25-22(14-15-23(25)32-26(19)21)27-33(30,31)20-12-9-18(10-13-20)17-5-2-1-3-6-17/h1-13,16,22-23,25,27H,14-15H2,(H,28,29)/b16-11+
InChIKeyPHJZWNVPOZRJGT-LFIBNONCSA-N
XLogP4.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylphenyl)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-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (CID 18985022) is (E)-3-[1-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccc2c1OC1CCC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C21.
What is the InChIKey of (E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is PHJZWNVPOZRJGT-LFIBNONCSA-N. The full InChI is InChI=1S/C26H23NO5S/c28-24(29)16-11-19-7-4-8-21-25-22(14-15-23(25)32-26(19)21)27-33(30,31)20-12-9-18(10-13-20)17-5-2-1-3-6-17/h1-13,16,22-23,25,27H,14-15H2,(H,28,29)/b16-11+.
What are the key properties of (E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 461.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-phenylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 18985022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).