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

C12H12F3N3O6S2 — CID 58597649

IUPAC2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NC2=C(C(F)(F)F)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C12H12F3N3O6S2/c1-18(2)26(23,24)7-5-3-4-6(9(7)19)16-8-10(12(13,14)15)25(21,22)17-11(8)20/h3-5,16,19H,1-2H3,(H,17,20)
InChIKeyYNTNMKUFUJCXJT-UHFFFAOYSA-N
MW415.37 g/mol
LogP0.29
Rot. Bonds4

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

2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide (PubChem CID 58597649) has the molecular formula C12H12F3N3O6S2 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide
PubChem CID58597649
Molecular FormulaC12H12F3N3O6S2
Molecular Weight415.37 g/mol
Exact Mass415.01
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NC2=C(C(F)(F)F)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C12H12F3N3O6S2/c1-18(2)26(23,24)7-5-3-4-6(9(7)19)16-8-10(12(13,14)15)25(21,22)17-11(8)20/h3-5,16,19H,1-2H3,(H,17,20)
InChIKeyYNTNMKUFUJCXJT-UHFFFAOYSA-N
XLogP0.29
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide (CID 58597649) is 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NC2=C(C(F)(F)F)S(=O)(=O)NC2=O)c1O.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide?
The InChIKey is YNTNMKUFUJCXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O6S2/c1-18(2)26(23,24)7-5-3-4-6(9(7)19)16-8-10(12(13,14)15)25(21,22)17-11(8)20/h3-5,16,19H,1-2H3,(H,17,20).
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide?
2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide has a molecular weight of 415.37 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[1,1,3-trioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58597649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).