6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine

C10H16N4O4S — CID 80811993

IUPAC6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H16N4O4S/c1-11-9-5-4-8(14(15)16)10(13-9)12-6-3-7-19(2,17)18/h4-5H,3,6-7H2,1-2H3,(H2,11,12,13)
InChIKeySTKYJRQOHDLUEZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.88
Rot. Bonds7

About 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine

6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine (PubChem CID 80811993) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
PubChem CID80811993
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H16N4O4S/c1-11-9-5-4-8(14(15)16)10(13-9)12-6-3-7-19(2,17)18/h4-5H,3,6-7H2,1-2H3,(H2,11,12,13)
InChIKeySTKYJRQOHDLUEZ-UHFFFAOYSA-N
XLogP0.88
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80790516
6-N-methyl-2-N-(7-methyloctyl)-3-nitropyridine-2,6-diamine
CID 107818912
6-N-methyl-3-nitro-2-N-(5,5,5-trifluoropentyl)pyridine-2,6-diamine
CID 115523197
N-[2-methyl-1-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-yl]methanesulfonamide
CID 80818699
2-N-(2-cyclopropylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80846872
N-[3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]propyl]methanesulfonamide
CID 106332229
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 114175800
2-N-(2-cyclopentylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80790451
2-N-(2-cyclohexylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80791889
6-N-methyl-3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80808342
N-[2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 80787850
6-N-methyl-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 80790541

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine (CID 80811993) is 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine?
The InChIKey is STKYJRQOHDLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-11-9-5-4-8(14(15)16)10(13-9)12-6-3-7-19(2,17)18/h4-5H,3,6-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine?
6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine has a molecular weight of 288.33 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80811993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).