2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide

C16H13F4N3O3S — CID 27522543

IUPAC2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F4N3O3S/c1-10(22-23-27(25,26)14-8-4-12(17)5-9-14)11-2-6-13(7-3-11)21-15(24)16(18,19)20/h2-9,23H,1H3,(H,21,24)/b22-10-
InChIKeyZYBTVOCIUWDETD-YVNNLAQVSA-N
MW403.36 g/mol
LogP3.03
Rot. Bonds5

About 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide

2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 27522543) has the molecular formula C16H13F4N3O3S and a molecular weight of 403.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID27522543
Molecular FormulaC16H13F4N3O3S
Molecular Weight403.36 g/mol
Exact Mass403.06
IUPAC Name2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F4N3O3S/c1-10(22-23-27(25,26)14-8-4-12(17)5-9-14)11-2-6-13(7-3-11)21-15(24)16(18,19)20/h2-9,23H,1H3,(H,21,24)/b22-10-
InChIKeyZYBTVOCIUWDETD-YVNNLAQVSA-N
XLogP3.03
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[4-[C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]acetamide
CID 881463
4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide
CID 17349570
4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4061369
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3413334
4-methyl-N-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 102442285
4-nitro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6974910
4-nitro-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4194720
4-chloro-N-[4-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
CID 6287230
2,2,2-trifluoro-N-[4-[(E)-N-[[2-(4-hydroxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 17337912
2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 3429215
2,2,2-trifluoro-N-[4-[(E)-C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 7114942

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide (CID 27522543) is 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide is C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is ZYBTVOCIUWDETD-YVNNLAQVSA-N. The full InChI is InChI=1S/C16H13F4N3O3S/c1-10(22-23-27(25,26)14-8-4-12(17)5-9-14)11-2-6-13(7-3-11)21-15(24)16(18,19)20/h2-9,23H,1H3,(H,21,24)/b22-10-.
What are the key properties of 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 403.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 27522543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).