4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

C16H19F3N6O2S — CID 155366734

IUPAC4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N/C(N)=C/C=C(\N)C(F)(F)F)c(-c2cn(C)cn2)c1
InChIInChI=1S/C16H19F3N6O2S/c1-22-28(26,27)10-3-4-12(11(7-10)13-8-25(2)9-23-13)24-15(21)6-5-14(20)16(17,18)19/h3-9,22,24H,20-21H2,1-2H3/b14-5-,15-6+
InChIKeyMZOQJSRKUJMNND-YOENDLTHSA-N
MW416.43 g/mol
LogP1.61
Rot. Bonds6

About 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (PubChem CID 155366734) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
PubChem CID155366734
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N/C(N)=C/C=C(\N)C(F)(F)F)c(-c2cn(C)cn2)c1
InChIInChI=1S/C16H19F3N6O2S/c1-22-28(26,27)10-3-4-12(11(7-10)13-8-25(2)9-23-13)24-15(21)6-5-14(20)16(17,18)19/h3-9,22,24H,20-21H2,1-2H3/b14-5-,15-6+
InChIKeyMZOQJSRKUJMNND-YOENDLTHSA-N
XLogP1.61
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide with MolForge

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Related Compounds

N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 163393358
N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
CID 155342859
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylethyl]amino]benzenesulfonamide
CID 155342787
3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide
CID 155444282
N-methyl-3-(1-methylimidazol-4-yl)-4-[(4-methylphenyl)methyl]benzenesulfonamide
CID 163534192
4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 166161977
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
CID 158234105
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 155343068
6-methyl-2-(1-methylimidazol-4-yl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155656018
1-(4-tert-butylphenyl)-N-methyl-3-(1-methylimidazol-4-yl)indole-5-sulfonamide
CID 171514607
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (CID 155366734) is 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(N/C(N)=C/C=C(\N)C(F)(F)F)c(-c2cn(C)cn2)c1.
What is the InChIKey of 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The InChIKey is MZOQJSRKUJMNND-YOENDLTHSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c1-22-28(26,27)10-3-4-12(11(7-10)13-8-25(2)9-23-13)24-15(21)6-5-14(20)16(17,18)19/h3-9,22,24H,20-21H2,1-2H3/b14-5-,15-6+.
What are the key properties of 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 155366734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).