methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate

C10H12N2O7S — CID 174364527

IUPACmethyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate
SMILESCOC(=O)ONc1ccc(C(=O)OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H12N2O7S/c1-17-9(13)7-4-3-6(12-19-10(14)18-2)5-8(7)20(11,15)16/h3-5,12H,1-2H3,(H2,11,15,16)
InChIKeyUQMKRDMLRITMIU-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.23
Rot. Bonds4

About methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate

methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate (PubChem CID 174364527) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate
PubChem CID174364527
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Namemethyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate
SMILESCOC(=O)ONc1ccc(C(=O)OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H12N2O7S/c1-17-9(13)7-4-3-6(12-19-10(14)18-2)5-8(7)20(11,15)16/h3-5,12H,1-2H3,(H2,11,15,16)
InChIKeyUQMKRDMLRITMIU-UHFFFAOYSA-N
XLogP0.23
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate
CID 67617059
methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate
CID 67792091
ethyl 4-hydrazinyl-2-sulfamoylbenzoate
CID 14837219
methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
CID 14837214
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate
CID 20671430
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate?
The IUPAC name of methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate (CID 174364527) is methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate?
The canonical SMILES for methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate is COC(=O)ONc1ccc(C(=O)OC)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate?
The InChIKey is UQMKRDMLRITMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-17-9(13)7-4-3-6(12-19-10(14)18-2)5-8(7)20(11,15)16/h3-5,12H,1-2H3,(H2,11,15,16).
What are the key properties of methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate?
methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate has a molecular weight of 304.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate is sourced from PubChem (CID 174364527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).