(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid

C21H28FNO4S — CID 18797878

IUPAC(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C21H28FNO4S/c22-19-11-7-8-17(16-19)14-15-28(26,27)23-20-12-6-5-10-18(20)9-3-1-2-4-13-21(24)25/h1,3,7-8,11,14-16,18,20,23H,2,4-6,9-10,12-13H2,(H,24,25)/b3-1+,15-14+
InChIKeyQWMPMNJAFYDTED-ONEZXHGESA-N
MW409.52 g/mol
LogP4.48
Rot. Bonds10

About (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid

(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid (PubChem CID 18797878) has the molecular formula C21H28FNO4S and a molecular weight of 409.52 g/mol. Its IUPAC name is (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
PubChem CID18797878
Molecular FormulaC21H28FNO4S
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C21H28FNO4S/c22-19-11-7-8-17(16-19)14-15-28(26,27)23-20-12-6-5-10-18(20)9-3-1-2-4-13-21(24)25/h1,3,7-8,11,14-16,18,20,23H,2,4-6,9-10,12-13H2,(H,24,25)/b3-1+,15-14+
InChIKeyQWMPMNJAFYDTED-ONEZXHGESA-N
XLogP4.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.48
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-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid (CID 18797878) is (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The InChIKey is QWMPMNJAFYDTED-ONEZXHGESA-N. The full InChI is InChI=1S/C21H28FNO4S/c22-19-11-7-8-17(16-19)14-15-28(26,27)23-20-12-6-5-10-18(20)9-3-1-2-4-13-21(24)25/h1,3,7-8,11,14-16,18,20,23H,2,4-6,9-10,12-13H2,(H,24,25)/b3-1+,15-14+.
What are the key properties of (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 18797878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).