(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide

C17H14F3NO2S — CID 139192935

IUPAC(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H14F3NO2S/c1-13-7-9-15(10-8-13)24(22,23)21-16(11-12-17(18,19)20)14-5-3-2-4-6-14/h2-12H,1H3/b12-11+,21-16+
InChIKeySSZUWPLRZDRTJN-XOWWARPTSA-N
MW353.37 g/mol
LogP4.29
Rot. Bonds4

About (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide

(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide (PubChem CID 139192935) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide
PubChem CID139192935
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H14F3NO2S/c1-13-7-9-15(10-8-13)24(22,23)21-16(11-12-17(18,19)20)14-5-3-2-4-6-14/h2-12H,1H3/b12-11+,21-16+
InChIKeySSZUWPLRZDRTJN-XOWWARPTSA-N
XLogP4.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.29
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

3-Phenyl-1,2-benzisothiazole 1,1-dioxide
CID 902493
N'-(3-allylcyclohexylidene)-4-methylbenzenesulfonohydrazide
CID 6244004
Cyclohexanone p-Toluenesulfonylhydrazone
CID 244768
N-Benzylidene-4-methylbenzensulfonamide
CID 2755668
1-Propiophenone tosylhydrazone
CID 280394
4-tert-butyl-N'-[(1E)-1-phenylethylidene]benzenesulfonohydrazide
CID 9639996
N'-(Diphenylmethylene)-4-methylbenzenesulfonohydrazide
CID 274531
N-(4-Fluorobenzylidene)-4-methylbenzenesulfonamide
CID 9581544
N-[(4-methyl-1-phenylpent-1-en-3-ylidene)amino]benzenesulfonamide
CID 354536
N'-Cyclododecylidene-4-methylbenzenesulfonohydrazide
CID 380698
AK-968/41924838
CID 5412472
4-Methyl-N-(4-trifluoromethyl-benzylidene)-benzenesulfonamide
CID 9581575

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide (CID 139192935) is (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\C=C\C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide?
The InChIKey is SSZUWPLRZDRTJN-XOWWARPTSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c1-13-7-9-15(10-8-13)24(22,23)21-16(11-12-17(18,19)20)14-5-3-2-4-6-14/h2-12H,1H3/b12-11+,21-16+.
What are the key properties of (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide?
(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide has a molecular weight of 353.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide is sourced from PubChem (CID 139192935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).