N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide

C20H15F6NO2S — CID 154719682

IUPACN-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide
SMILESCS(=O)(=O)N=C(/C=C/c1ccc(C(F)(F)F)cc1)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F6NO2S/c1-30(28,29)27-18(12-6-14-2-8-16(9-3-14)19(21,22)23)13-7-15-4-10-17(11-5-15)20(24,25)26/h2-13H,1H3/b12-6+,13-7+
InChIKeyJWPBOZUIWDIAPX-PWHKKFIBSA-N
MW447.40 g/mol
LogP5.85
Rot. Bonds5

About N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide

N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide (PubChem CID 154719682) has the molecular formula C20H15F6NO2S and a molecular weight of 447.40 g/mol. Its IUPAC name is N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide.

Molecular Properties

Compound NameN-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide
PubChem CID154719682
Molecular FormulaC20H15F6NO2S
Molecular Weight447.40 g/mol
Exact Mass447.07
IUPAC NameN-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide
SMILESCS(=O)(=O)N=C(/C=C/c1ccc(C(F)(F)F)cc1)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F6NO2S/c1-30(28,29)27-18(12-6-14-2-8-16(9-3-14)19(21,22)23)13-7-15-4-10-17(11-5-15)20(24,25)26/h2-13H,1H3/b12-6+,13-7+
InChIKeyJWPBOZUIWDIAPX-PWHKKFIBSA-N
XLogP5.85
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(diphenylmethylene)methanesulfonamide
CID 13140019
[Bis[4-(trifluoromethyl)phenyl]methylideneamino] methanesulfonate
CID 10960591
(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
CID 139180627
N-[(1E,4E)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-ylidene]methanesulfonamide
CID 154719663
(NZ)-N-[(E)-1-(4-fluorophenyl)-3-phenylbut-2-enylidene]methanesulfonamide
CID 176435060
[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
CID 21872424
[(E)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
CID 23557597
[[2,2,2-Trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
CID 58078968
[[2,3,3,4,4,5,5,6,6,7,7-Undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate
CID 58747506
[[2,2,3,3,4,4,4-Heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate
CID 87091967
[(Z)-[1-(4-benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 87123806
[[1-(4-Benzylphenyl)-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 87123807

Frequently Asked Questions

What is the IUPAC name of N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide?
The IUPAC name of N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide (CID 154719682) is N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide.
What is the SMILES notation for N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide?
The canonical SMILES for N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide is CS(=O)(=O)N=C(/C=C/c1ccc(C(F)(F)F)cc1)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide?
The InChIKey is JWPBOZUIWDIAPX-PWHKKFIBSA-N. The full InChI is InChI=1S/C20H15F6NO2S/c1-30(28,29)27-18(12-6-14-2-8-16(9-3-14)19(21,22)23)13-7-15-4-10-17(11-5-15)20(24,25)26/h2-13H,1H3/b12-6+,13-7+.
What are the key properties of N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide?
N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide has a molecular weight of 447.40 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]methanesulfonamide is sourced from PubChem (CID 154719682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).