6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid

C21H26F3NO4S — CID 54071461

IUPAC6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CCCC(NS(=O)(=O)C=Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H26F3NO4S/c22-21(23,24)18-11-9-16(10-12-18)13-14-30(28,29)25-19-7-4-6-17(15-19)5-2-1-3-8-20(26)27/h2,5,9-14,17,19,25H,1,3-4,6-8,15H2,(H,26,27)
InChIKeyMGTBLXKQGUYPKJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.97
Rot. Bonds9

About 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid

6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid (PubChem CID 54071461) has the molecular formula C21H26F3NO4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid
PubChem CID54071461
Molecular FormulaC21H26F3NO4S
Molecular Weight445.50 g/mol
Exact Mass445.15
IUPAC Name6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CCCC(NS(=O)(=O)C=Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H26F3NO4S/c22-21(23,24)18-11-9-16(10-12-18)13-14-30(28,29)25-19-7-4-6-17(15-19)5-2-1-3-8-20(26)27/h2,5,9-14,17,19,25H,1,3-4,6-8,15H2,(H,26,27)
InChIKeyMGTBLXKQGUYPKJ-UHFFFAOYSA-N
XLogP4.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.97
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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Related Compounds

5-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 1745909
6-(2-Phenyl-ethenesulfonylamino)-hexanoic acid
CID 2063494
N-(benzylsulfonyl)norvaline
CID 3142091
N-[(2-phenylvinyl)sulfonyl]phenylalanine
CID 5736640
(E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797869
(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 18797870
(E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 18797873
(E)-6-[6-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 18797874
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
(E)-7-[2-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797880
(E)-6-[3-[[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18797901
(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18797910

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid?
The IUPAC name of 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid (CID 54071461) is 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid.
What is the SMILES notation for 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid?
The canonical SMILES for 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid is O=C(O)CCCC=CC1CCCC(NS(=O)(=O)C=Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid?
The InChIKey is MGTBLXKQGUYPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4S/c22-21(23,24)18-11-9-16(10-12-18)13-14-30(28,29)25-19-7-4-6-17(15-19)5-2-1-3-8-20(26)27/h2,5,9-14,17,19,25H,1,3-4,6-8,15H2,(H,26,27).
What are the key properties of 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid?
6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid has a molecular weight of 445.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]cyclohexyl]hex-5-enoic acid is sourced from PubChem (CID 54071461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).