3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

C21H23F3N6O2S — CID 163393427

IUPAC3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(/C(N)=C/N(N)C2(C#N)CC2)c1
InChIInChI=1S/C21H23F3N6O2S/c1-28-33(31,32)16-6-7-19(29-11-14-2-4-15(5-3-14)21(22,23)24)17(10-16)18(26)12-30(27)20(13-25)8-9-20/h2-7,10,12,28-29H,8-9,11,26-27H2,1H3/b18-12-
InChIKeyKBLJRWFXFHMYGI-PDGQHHTCSA-N
MW480.52 g/mol
LogP2.71
Rot. Bonds8

About 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 163393427) has the molecular formula C21H23F3N6O2S and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID163393427
Molecular FormulaC21H23F3N6O2S
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(/C(N)=C/N(N)C2(C#N)CC2)c1
InChIInChI=1S/C21H23F3N6O2S/c1-28-33(31,32)16-6-7-19(29-11-14-2-4-15(5-3-14)21(22,23)24)17(10-16)18(26)12-30(27)20(13-25)8-9-20/h2-7,10,12,28-29H,8-9,11,26-27H2,1H3/b18-12-
InChIKeyKBLJRWFXFHMYGI-PDGQHHTCSA-N
XLogP2.71
TPSA137.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-yl)-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393308
3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393477
N-methyl-3-(4-methylpyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393297
N-methyl-5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 177315638
3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393355
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid
CID 177315572
4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133374190
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150
2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133374221
2-[[(1S)-3,3-difluorocyclopentyl]methylamino]-N-methyl-5-(methylsulfamoyl)benzamide
CID 177315591
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (CID 163393427) is 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(/C(N)=C/N(N)C2(C#N)CC2)c1.
What is the InChIKey of 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is KBLJRWFXFHMYGI-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H23F3N6O2S/c1-28-33(31,32)16-6-7-19(29-11-14-2-4-15(5-3-14)21(22,23)24)17(10-16)18(26)12-30(27)20(13-25)8-9-20/h2-7,10,12,28-29H,8-9,11,26-27H2,1H3/b18-12-.
What are the key properties of 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 480.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-2-[amino-(1-cyanocyclopropyl)amino]ethenyl]-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 163393427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).