3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide

C20H22F3N5O2S — CID 155444282

IUPAC3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide
SMILESC=N/C(=C\C(=C/C)C(F)(F)F)Nc1ccc(S(=O)(=O)NC)cc1-c1cn(C2CC2)cn1
InChIInChI=1S/C20H22F3N5O2S/c1-4-13(20(21,22)23)9-19(24-2)27-17-8-7-15(31(29,30)25-3)10-16(17)18-11-28(12-26-18)14-5-6-14/h4,7-12,14,25,27H,2,5-6H2,1,3H3/b13-4+,19-9+
InChIKeyUXGOMWBLMKKVJS-PPDPOAHQSA-N
MW453.49 g/mol
LogP4.26
Rot. Bonds8

About 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide

3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide (PubChem CID 155444282) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide
PubChem CID155444282
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide
SMILESC=N/C(=C\C(=C/C)C(F)(F)F)Nc1ccc(S(=O)(=O)NC)cc1-c1cn(C2CC2)cn1
InChIInChI=1S/C20H22F3N5O2S/c1-4-13(20(21,22)23)9-19(24-2)27-17-8-7-15(31(29,30)25-3)10-16(17)18-11-28(12-26-18)14-5-6-14/h4,7-12,14,25,27H,2,5-6H2,1,3H3/b13-4+,19-9+
InChIKeyUXGOMWBLMKKVJS-PPDPOAHQSA-N
XLogP4.26
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 160573067
4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 155366734
N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 158633632
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-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 155343068
N-[2-(cyclohexylamino)-5-(methylsulfamoyl)phenyl]prop-2-enamide
CID 156548701
3-(3-cyclopropylbenzimidazol-5-yl)-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049334
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylethyl]amino]benzenesulfonamide
CID 155342787
3-(1-cyclopropylimidazol-4-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylbenzenesulfonamide;3-(1-cyclopropylimidazol-4-yl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methylbenzenesulfonamide;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-ethylimidazol-4-yl)-N-methylbenzenesulfonamide;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide;N-methyl-3-(2-methyltetrazol-5-yl)-4-(4-phenylanilino)benzenesulfonamide
CID 163422069

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide?
The IUPAC name of 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide (CID 155444282) is 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide?
The canonical SMILES for 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide is C=N/C(=C\C(=C/C)C(F)(F)F)Nc1ccc(S(=O)(=O)NC)cc1-c1cn(C2CC2)cn1.
What is the InChIKey of 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide?
The InChIKey is UXGOMWBLMKKVJS-PPDPOAHQSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-4-13(20(21,22)23)9-19(24-2)27-17-8-7-15(31(29,30)25-3)10-16(17)18-11-28(12-26-18)14-5-6-14/h4,7-12,14,25,27H,2,5-6H2,1,3H3/b13-4+,19-9+.
What are the key properties of 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide?
3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[(1Z,3E)-1-(methylideneamino)-3-(trifluoromethyl)penta-1,3-dienyl]amino]benzenesulfonamide is sourced from PubChem (CID 155444282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).