methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate

C10H10F3N3O4S — CID 67792091

IUPACmethyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate
SMILESCOC(=O)c1ccc(NN=CC(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C10H10F3N3O4S/c1-20-9(17)7-3-2-6(4-8(7)21(14,18)19)16-15-5-10(11,12)13/h2-5,16H,1H3,(H2,14,18,19)
InChIKeyZACWQVGWWLEIII-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.08
Rot. Bonds4

About methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate

methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate (PubChem CID 67792091) has the molecular formula C10H10F3N3O4S and a molecular weight of 325.27 g/mol. Its IUPAC name is methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate
PubChem CID67792091
Molecular FormulaC10H10F3N3O4S
Molecular Weight325.27 g/mol
Exact Mass325.03
IUPAC Namemethyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate
SMILESCOC(=O)c1ccc(NN=CC(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C10H10F3N3O4S/c1-20-9(17)7-3-2-6(4-8(7)21(14,18)19)16-15-5-10(11,12)13/h2-5,16H,1H3,(H2,14,18,19)
InChIKeyZACWQVGWWLEIII-UHFFFAOYSA-N
XLogP1.08
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate
CID 67617059
methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate
CID 174364527
ethyl 4-hydrazinyl-2-sulfamoylbenzoate
CID 14837219
methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate
CID 20671430
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
CID 14837214
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785
dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24580786
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
CID 167629529
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24591390

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate?
The IUPAC name of methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate (CID 67792091) is methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate.
What is the SMILES notation for methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate?
The canonical SMILES for methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate is COC(=O)c1ccc(NN=CC(F)(F)F)cc1S(N)(=O)=O.
What is the InChIKey of methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate?
The InChIKey is ZACWQVGWWLEIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4S/c1-20-9(17)7-3-2-6(4-8(7)21(14,18)19)16-15-5-10(11,12)13/h2-5,16H,1H3,(H2,14,18,19).
What are the key properties of methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate?
methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate has a molecular weight of 325.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 67792091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).