(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

C15H8ClF3N2O2S — CID 6364745

IUPAC(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H8ClF3N2O2S/c16-13-4-2-1-3-10(13)7-12(8-20)24(22,23)14-6-5-11(9-21-14)15(17,18)19/h1-7,9H/b12-7-
InChIKeyJRRAPMHRFKDAEZ-GHXNOFRVSA-N
MW372.76 g/mol
LogP4.09
Rot. Bonds3

About (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (PubChem CID 6364745) has the molecular formula C15H8ClF3N2O2S and a molecular weight of 372.76 g/mol. Its IUPAC name is (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
PubChem CID6364745
Molecular FormulaC15H8ClF3N2O2S
Molecular Weight372.76 g/mol
Exact Mass371.99
IUPAC Name(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H8ClF3N2O2S/c16-13-4-2-1-3-10(13)7-12(8-20)24(22,23)14-6-5-11(9-21-14)15(17,18)19/h1-7,9H/b12-7-
InChIKeyJRRAPMHRFKDAEZ-GHXNOFRVSA-N
XLogP4.09
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (CID 6364745) is (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is N#C/C(=C/c1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The InChIKey is JRRAPMHRFKDAEZ-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2S/c16-13-4-2-1-3-10(13)7-12(8-20)24(22,23)14-6-5-11(9-21-14)15(17,18)19/h1-7,9H/b12-7-.
What are the key properties of (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile has a molecular weight of 372.76 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is sourced from PubChem (CID 6364745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).