methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate

C11H15N3O6S — CID 114404218

IUPACmethyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(C)CS(C)(=O)=O)n1
InChIInChI=1S/C11H15N3O6S/c1-7(6-21(3,18)19)12-10-9(14(16)17)5-4-8(13-10)11(15)20-2/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKeyRHHDQXJBAGSBPX-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.62
Rot. Bonds6

About methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate

methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate (PubChem CID 114404218) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
PubChem CID114404218
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Namemethyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(C)CS(C)(=O)=O)n1
InChIInChI=1S/C11H15N3O6S/c1-7(6-21(3,18)19)12-10-9(14(16)17)5-4-8(13-10)11(15)20-2/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKeyRHHDQXJBAGSBPX-UHFFFAOYSA-N
XLogP0.62
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
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-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate (CID 114404218) is methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC(C)CS(C)(=O)=O)n1.
What is the InChIKey of methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate?
The InChIKey is RHHDQXJBAGSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-7(6-21(3,18)19)12-10-9(14(16)17)5-4-8(13-10)11(15)20-2/h4-5,7H,6H2,1-3H3,(H,12,13).
What are the key properties of methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate?
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).