(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid

C20H24F3NO4S — CID 18797974

IUPAC(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CCC(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H24F3NO4S/c21-20(22,23)17-9-6-15(7-10-17)12-13-29(27,28)24-18-11-8-16(14-18)4-2-1-3-5-19(25)26/h2,4,6-7,9-10,12-13,16,18,24H,1,3,5,8,11,14H2,(H,25,26)/b4-2+,13-12+
InChIKeyZYDSHRCPJKNMBT-ZCMUBXDESA-N
MW431.48 g/mol
LogP4.58
Rot. Bonds9

About (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid

(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid (PubChem CID 18797974) has the molecular formula C20H24F3NO4S and a molecular weight of 431.48 g/mol. Its IUPAC name is (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
PubChem CID18797974
Molecular FormulaC20H24F3NO4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CCC(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H24F3NO4S/c21-20(22,23)17-9-6-15(7-10-17)12-13-29(27,28)24-18-11-8-16(14-18)4-2-1-3-5-19(25)26/h2,4,6-7,9-10,12-13,16,18,24H,1,3,5,8,11,14H2,(H,25,26)/b4-2+,13-12+
InChIKeyZYDSHRCPJKNMBT-ZCMUBXDESA-N
XLogP4.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.58
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)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid (CID 18797974) is (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid is O=C(O)CCC/C=C/C1CCC(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
The InChIKey is ZYDSHRCPJKNMBT-ZCMUBXDESA-N. The full InChI is InChI=1S/C20H24F3NO4S/c21-20(22,23)17-9-6-15(7-10-17)12-13-29(27,28)24-18-11-8-16(14-18)4-2-1-3-5-19(25)26/h2,4,6-7,9-10,12-13,16,18,24H,1,3,5,8,11,14H2,(H,25,26)/b4-2+,13-12+.
What are the key properties of (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid?
(E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid has a molecular weight of 431.48 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid is sourced from PubChem (CID 18797974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).