methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate

C9H12N4O6S — CID 114403662

IUPACmethyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCS(N)(=O)=O)n1
InChIInChI=1S/C9H12N4O6S/c1-19-9(14)6-2-3-7(13(15)16)8(12-6)11-4-5-20(10,17)18/h2-3H,4-5H2,1H3,(H,11,12)(H2,10,17,18)
InChIKeyHWLHQXNUGVAFDE-UHFFFAOYSA-N
MW304.28 g/mol
LogP-0.52
Rot. Bonds6

About methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate

methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate (PubChem CID 114403662) has the molecular formula C9H12N4O6S and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
PubChem CID114403662
Molecular FormulaC9H12N4O6S
Molecular Weight304.28 g/mol
Exact Mass304.05
IUPAC Namemethyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCS(N)(=O)=O)n1
InChIInChI=1S/C9H12N4O6S/c1-19-9(14)6-2-3-7(13(15)16)8(12-6)11-4-5-20(10,17)18/h2-3H,4-5H2,1H3,(H,11,12)(H2,10,17,18)
InChIKeyHWLHQXNUGVAFDE-UHFFFAOYSA-N
XLogP-0.52
TPSA154.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 80905959
2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanesulfonamide
CID 80788349
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
CID 114403865
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
CID 114403475

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate (CID 114403662) is methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NCCS(N)(=O)=O)n1.
What is the InChIKey of methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate?
The InChIKey is HWLHQXNUGVAFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6S/c1-19-9(14)6-2-3-7(13(15)16)8(12-6)11-4-5-20(10,17)18/h2-3H,4-5H2,1H3,(H,11,12)(H2,10,17,18).
What are the key properties of methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate?
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate has a molecular weight of 304.28 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 114403662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).