(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile

C19H13FN2O2S — CID 2819281

IUPAC(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H13FN2O2S/c20-16-6-8-17(9-7-16)22-13-19(12-21)25(23,24)18-10-5-14-3-1-2-4-15(14)11-18/h1-11,13,22H/b19-13+
InChIKeyMZKZDZJUYYSUPS-CPNJWEJPSA-N
MW352.39 g/mol
LogP4.23
Rot. Bonds4

About (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile

(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile (PubChem CID 2819281) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
PubChem CID2819281
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H13FN2O2S/c20-16-6-8-17(9-7-16)22-13-19(12-21)25(23,24)18-10-5-14-3-1-2-4-15(14)11-18/h1-11,13,22H/b19-13+
InChIKeyMZKZDZJUYYSUPS-CPNJWEJPSA-N
XLogP4.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.23
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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Related Compounds

3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652
(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile
CID 20849577
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 7711848
3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile
CID 5002804
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
CID 87246277
CID 87246277
2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
CID 2096617
2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile
CID 42108489
(Z)-2-(2-chlorophenyl)-1-cyano-N-(4-fluorophenyl)ethenesulfonamide
CID 68946458
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile (CID 2819281) is (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile is N#C/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile?
The InChIKey is MZKZDZJUYYSUPS-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c20-16-6-8-17(9-7-16)22-13-19(12-21)25(23,24)18-10-5-14-3-1-2-4-15(14)11-18/h1-11,13,22H/b19-13+.
What are the key properties of (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile?
(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile has a molecular weight of 352.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2819281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).