(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile

C17H15FN2O2S — CID 98427388

IUPAC(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCCc1ccc(N/C=C(/C#N)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C17H15FN2O2S/c1-2-13-7-9-14(10-8-13)20-12-15(11-19)23(21,22)17-6-4-3-5-16(17)18/h3-10,12,20H,2H2,1H3/b15-12-
InChIKeyCEYHKIJZBCLNEB-QINSGFPZSA-N
MW330.38 g/mol
LogP3.64
Rot. Bonds5

About (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile

(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 98427388) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID98427388
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCCc1ccc(N/C=C(/C#N)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C17H15FN2O2S/c1-2-13-7-9-14(10-8-13)20-12-15(11-19)23(21,22)17-6-4-3-5-16(17)18/h3-10,12,20H,2H2,1H3/b15-12-
InChIKeyCEYHKIJZBCLNEB-QINSGFPZSA-N
XLogP3.64
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile (CID 98427388) is (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile is CCc1ccc(N/C=C(/C#N)S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is CEYHKIJZBCLNEB-QINSGFPZSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-2-13-7-9-14(10-8-13)20-12-15(11-19)23(21,22)17-6-4-3-5-16(17)18/h3-10,12,20H,2H2,1H3/b15-12-.
What are the key properties of (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile?
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 330.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 98427388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).