(2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile

C18H13F3N2O2S — CID 6080251

IUPAC(2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile
SMILESN#C/C=C/C(=C\Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)14-8-10-15(11-9-14)23-13-17(7-4-12-22)26(24,25)16-5-2-1-3-6-16/h1-11,13,23H/b7-4+,17-13+
InChIKeyCCYXHRYWHNORON-QCKOWFMMSA-N
MW378.38 g/mol
LogP4.51
Rot. Bonds5

About (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile

(2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile (PubChem CID 6080251) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile
PubChem CID6080251
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name(2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile
SMILESN#C/C=C/C(=C\Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)14-8-10-15(11-9-14)23-13-17(7-4-12-22)26(24,25)16-5-2-1-3-6-16/h1-11,13,23H/b7-4+,17-13+
InChIKeyCCYXHRYWHNORON-QCKOWFMMSA-N
XLogP4.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ap4A-IN-1
CID 132274427
(Z)-2-(benzenesulfonyl)-3-propylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274432
(Z)-2-(benzenesulfonyl)-3-isopropylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274433
(Z)-2-(benzenesulfonyl)-3-benzylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274434
N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline
CID 2142011
(Z)-2-(benzenesulfonyl)-3-[3,5-bis(trifluoromethyl)anilino]-3-ethylsulfanylprop-2-enenitrile
CID 132274431
(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
CID 2959128
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile
CID 2819192
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 2819152
(Z)-2-(benzenesulfonyl)-3-methylsulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274428
(Z)-2-(benzenesulfonyl)-3-methylsulfanyl-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274429
(Z)-2-(benzenesulfonyl)-3-[3,5-bis(trifluoromethyl)anilino]-3-methylsulfanyl-prop-2-enenitrile
CID 132274430

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile (CID 6080251) is (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile is N#C/C=C/C(=C\Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile?
The InChIKey is CCYXHRYWHNORON-QCKOWFMMSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c19-18(20,21)14-8-10-15(11-9-14)23-13-17(7-4-12-22)26(24,25)16-5-2-1-3-6-16/h1-11,13,23H/b7-4+,17-13+.
What are the key properties of (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile?
(2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile has a molecular weight of 378.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(benzenesulfonyl)-5-[4-(trifluoromethyl)anilino]penta-2,4-dienenitrile is sourced from PubChem (CID 6080251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).