(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide

C12H11F3N2O4S — CID 177477922

IUPAC(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide
SMILES[H]/N=C/C(C(=O)NS(=O)(=O)c1ccc(C)cc1)=C(\O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c1-7-2-4-8(5-3-7)22(20,21)17-11(19)9(6-16)10(18)12(13,14)15/h2-6,16,18H,1H3,(H,17,19)/b10-9+,16-6+
InChIKeyLQTUBUAUGQMCAL-YHKQKCCRSA-N
MW336.29 g/mol
LogP1.82
Rot. Bonds4

About (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide

(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide (PubChem CID 177477922) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide
PubChem CID177477922
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide
SMILES[H]/N=C/C(C(=O)NS(=O)(=O)c1ccc(C)cc1)=C(\O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c1-7-2-4-8(5-3-7)22(20,21)17-11(19)9(6-16)10(18)12(13,14)15/h2-6,16,18H,1H3,(H,17,19)/b10-9+,16-6+
InChIKeyLQTUBUAUGQMCAL-YHKQKCCRSA-N
XLogP1.82
TPSA107.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonylurea;urea
CID 160676948
(2Z)-N-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethylidene)pentanamide
CID 102369559
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
(E)-3-(2-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenylprop-2-enamide
CID 164665573
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
4-methyl-N-[(Z)-[5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-ylidene]amino]benzenesulfonamide
CID 10926847
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 130184477
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide (CID 177477922) is (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide is [H]/N=C/C(C(=O)NS(=O)(=O)c1ccc(C)cc1)=C(\O)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide?
The InChIKey is LQTUBUAUGQMCAL-YHKQKCCRSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c1-7-2-4-8(5-3-7)22(20,21)17-11(19)9(6-16)10(18)12(13,14)15/h2-6,16,18H,1H3,(H,17,19)/b10-9+,16-6+.
What are the key properties of (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide?
(E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide has a molecular weight of 336.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-hydroxy-2-methanimidoyl-N-(4-methylphenyl)sulfonylbut-2-enamide is sourced from PubChem (CID 177477922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).