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

C22H28F3NO4S — CID 18798042

IUPAC(E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO4S/c23-22(24,25)19-11-7-8-17(16-19)14-15-31(29,30)26-20-12-6-5-10-18(20)9-3-1-2-4-13-21(27)28/h1,3,7-8,11,14-16,18,20,26H,2,4-6,9-10,12-13H2,(H,27,28)/b3-1+,15-14+
InChIKeyDTIOUJDWJHKQKH-ONEZXHGESA-N
MW459.53 g/mol
LogP5.36
Rot. Bonds10

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

(E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid (PubChem CID 18798042) has the molecular formula C22H28F3NO4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
PubChem CID18798042
Molecular FormulaC22H28F3NO4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC Name(E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO4S/c23-22(24,25)19-11-7-8-17(16-19)14-15-31(29,30)26-20-12-6-5-10-18(20)9-3-1-2-4-13-21(27)28/h1,3,7-8,11,14-16,18,20,26H,2,4-6,9-10,12-13H2,(H,27,28)/b3-1+,15-14+
InChIKeyDTIOUJDWJHKQKH-ONEZXHGESA-N
XLogP5.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.36
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-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid (CID 18798042) is (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
The InChIKey is DTIOUJDWJHKQKH-ONEZXHGESA-N. The full InChI is InChI=1S/C22H28F3NO4S/c23-22(24,25)19-11-7-8-17(16-19)14-15-31(29,30)26-20-12-6-5-10-18(20)9-3-1-2-4-13-21(27)28/h1,3,7-8,11,14-16,18,20,26H,2,4-6,9-10,12-13H2,(H,27,28)/b3-1+,15-14+.
What are the key properties of (E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid?
(E)-7-[2-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid has a molecular weight of 459.53 g/mol, XLogP of 5.36, 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-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 18798042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).