(E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C22H28FNO4S — CID 18797881

IUPAC(E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C2CCC(C2)C1NS(=O)(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H28FNO4S/c23-19-11-7-16(8-12-19)13-14-29(27,28)24-22-18-10-9-17(15-18)20(22)5-3-1-2-4-6-21(25)26/h1,3,7-8,11-14,17-18,20,22,24H,2,4-6,9-10,15H2,(H,25,26)/b3-1+,14-13+
InChIKeyBSLYCJWROAYLCC-SISXYEBVSA-N
MW421.53 g/mol
LogP4.33
Rot. Bonds10

About (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 18797881) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID18797881
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name(E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C2CCC(C2)C1NS(=O)(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H28FNO4S/c23-19-11-7-16(8-12-19)13-14-29(27,28)24-22-18-10-9-17(15-18)20(22)5-3-1-2-4-6-21(25)26/h1,3,7-8,11-14,17-18,20,22,24H,2,4-6,9-10,15H2,(H,25,26)/b3-1+,14-13+
InChIKeyBSLYCJWROAYLCC-SISXYEBVSA-N
XLogP4.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 18797881) is (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C2CCC(C2)C1NS(=O)(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is BSLYCJWROAYLCC-SISXYEBVSA-N. The full InChI is InChI=1S/C22H28FNO4S/c23-19-11-7-16(8-12-19)13-14-29(27,28)24-22-18-10-9-17(15-18)20(22)5-3-1-2-4-6-21(25)26/h1,3,7-8,11-14,17-18,20,22,24H,2,4-6,9-10,15H2,(H,25,26)/b3-1+,14-13+.
What are the key properties of (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 421.53 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 18797881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).