methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate

C10H13N3O4S — CID 67617059

IUPACmethyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate
SMILESCC=NNc1ccc(C(=O)OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H13N3O4S/c1-3-12-13-7-4-5-8(10(14)17-2)9(6-7)18(11,15)16/h3-6,13H,1-2H3,(H2,11,15,16)
InChIKeyQQNUMOQSNPETOP-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.54
Rot. Bonds4

About methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate

methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate (PubChem CID 67617059) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate
PubChem CID67617059
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Namemethyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate
SMILESCC=NNc1ccc(C(=O)OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H13N3O4S/c1-3-12-13-7-4-5-8(10(14)17-2)9(6-7)18(11,15)16/h3-6,13H,1-2H3,(H2,11,15,16)
InChIKeyQQNUMOQSNPETOP-UHFFFAOYSA-N
XLogP0.54
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.54
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 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate
CID 67792091
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 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate?
The IUPAC name of methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate (CID 67617059) is methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate?
The canonical SMILES for methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate is CC=NNc1ccc(C(=O)OC)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate?
The InChIKey is QQNUMOQSNPETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-12-13-7-4-5-8(10(14)17-2)9(6-7)18(11,15)16/h3-6,13H,1-2H3,(H2,11,15,16).
What are the key properties of methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate?
methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate has a molecular weight of 271.30 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate is sourced from PubChem (CID 67617059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).