5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide

C23H16F4N6O4S2 — CID 164612535

IUPAC5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(\CC(=O)c3cccs3)C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16F4N6O4S2/c24-14-5-3-13(4-6-14)21-20(30-32-33(21)15-7-9-16(10-8-15)39(28,36)37)22(35)31-29-19(23(25,26)27)12-17(34)18-2-1-11-38-18/h1-11H,12H2,(H,31,35)(H2,28,36,37)/b29-19+
InChIKeyJHRZSHPXDGLECD-VUTHCHCSSA-N
MW580.55 g/mol
LogP3.70
Rot. Bonds8

About 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide

5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide (PubChem CID 164612535) has the molecular formula C23H16F4N6O4S2 and a molecular weight of 580.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide
PubChem CID164612535
Molecular FormulaC23H16F4N6O4S2
Molecular Weight580.55 g/mol
Exact Mass580.06
IUPAC Name5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(\CC(=O)c3cccs3)C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16F4N6O4S2/c24-14-5-3-13(4-6-14)21-20(30-32-33(21)15-7-9-16(10-8-15)39(28,36)37)22(35)31-29-19(23(25,26)27)12-17(34)18-2-1-11-38-18/h1-11H,12H2,(H,31,35)(H2,28,36,37)/b29-19+
InChIKeyJHRZSHPXDGLECD-VUTHCHCSSA-N
XLogP3.70
TPSA149.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Hydrazinecarbonyl)-5-thiophen-2-yltriazol-1-yl]benzenesulfonamide
CID 145984354
1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 164610255
N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164614150
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164617905
N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164619193
N-[(Z)-(4-methylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164626378
4-[5-[4-(5-Acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316651
N-[5-[5-(3-Methanesulfonyl-phenyl)-thiophen-2-yl]-1-(2-trifluoromethyl-phenyl)-1H-pyrazole-3-carbonyl]-methanesulfonamide
CID 59632269
N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
CID 55877724
N-[2-[[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 55792314

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide (CID 164612535) is 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide is NS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(\CC(=O)c3cccs3)C(F)(F)F)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide?
The InChIKey is JHRZSHPXDGLECD-VUTHCHCSSA-N. The full InChI is InChI=1S/C23H16F4N6O4S2/c24-14-5-3-13(4-6-14)21-20(30-32-33(21)15-7-9-16(10-8-15)39(28,36)37)22(35)31-29-19(23(25,26)27)12-17(34)18-2-1-11-38-18/h1-11H,12H2,(H,31,35)(H2,28,36,37)/b29-19+.
What are the key properties of 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide?
5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide has a molecular weight of 580.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]triazole-4-carboxamide is sourced from PubChem (CID 164612535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).