2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide

C13H13F3N4O7S2 — CID 70910738

IUPAC2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide
SMILESCN(C)C(=O)c1c(C(F)(F)F)ccc(NC2=C(S(N)(=O)=O)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C13H13F3N4O7S2/c1-20(2)11(23)7-5(13(14,15)16)3-4-6(9(7)21)18-8-10(22)19-29(26,27)12(8)28(17,24)25/h3-4,18,21H,1-2H3,(H,19,22)(H2,17,24,25)
InChIKeyKYNJIJZYOJDUOW-UHFFFAOYSA-N
MW458.40 g/mol
LogP-0.56
Rot. Bonds4

About 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide

2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide (PubChem CID 70910738) has the molecular formula C13H13F3N4O7S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide
PubChem CID70910738
Molecular FormulaC13H13F3N4O7S2
Molecular Weight458.40 g/mol
Exact Mass458.02
IUPAC Name2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide
SMILESCN(C)C(=O)c1c(C(F)(F)F)ccc(NC2=C(S(N)(=O)=O)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C13H13F3N4O7S2/c1-20(2)11(23)7-5(13(14,15)16)3-4-6(9(7)21)18-8-10(22)19-29(26,27)12(8)28(17,24)25/h3-4,18,21H,1-2H3,(H,19,22)(H2,17,24,25)
InChIKeyKYNJIJZYOJDUOW-UHFFFAOYSA-N
XLogP-0.56
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide (CID 70910738) is 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide is CN(C)C(=O)c1c(C(F)(F)F)ccc(NC2=C(S(N)(=O)=O)S(=O)(=O)NC2=O)c1O.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide?
The InChIKey is KYNJIJZYOJDUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O7S2/c1-20(2)11(23)7-5(13(14,15)16)3-4-6(9(7)21)18-8-10(22)19-29(26,27)12(8)28(17,24)25/h3-4,18,21H,1-2H3,(H,19,22)(H2,17,24,25).
What are the key properties of 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide?
2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide has a molecular weight of 458.40 g/mol, XLogP of -0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide is sourced from PubChem (CID 70910738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).