methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate

C17H12F3N3O4S — CID 67200346

IUPACmethyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nccnc12
InChIInChI=1S/C17H12F3N3O4S/c1-27-16(24)11-6-5-10(17(18,19)20)9-13(11)23-28(25,26)14-4-2-3-12-15(14)22-8-7-21-12/h2-9,23H,1H3
InChIKeyONGLEOSTGIYRQZ-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate

methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate (PubChem CID 67200346) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
PubChem CID67200346
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Namemethyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nccnc12
InChIInChI=1S/C17H12F3N3O4S/c1-27-16(24)11-6-5-10(17(18,19)20)9-13(11)23-28(25,26)14-4-2-3-12-15(14)22-8-7-21-12/h2-9,23H,1H3
InChIKeyONGLEOSTGIYRQZ-UHFFFAOYSA-N
XLogP3.24
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-(quinolin-8-ylsulfonylamino)benzene-1,4-dicarboxylate
CID 4198827
5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
CID 67200349
4-chloro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 141141160
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
ethane;2-(quinoxalin-5-ylsulfonylamino)benzoic acid
CID 90727760
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
N-[2-(piperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11454197
N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide
CID 11752167
N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide
CID 11444027
4-bromo-N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11192016
methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
CID 10525434
dimethyl 2-(quinolin-8-ylsulfamoyl)benzene-1,4-dicarboxylate
CID 24502183

Frequently Asked Questions

What is the IUPAC name of methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate (CID 67200346) is methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nccnc12.
What is the InChIKey of methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate?
The InChIKey is ONGLEOSTGIYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-27-16(24)11-6-5-10(17(18,19)20)9-13(11)23-28(25,26)14-4-2-3-12-15(14)22-8-7-21-12/h2-9,23H,1H3.
What are the key properties of methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate?
methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate has a molecular weight of 411.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 67200346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).