6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine

C9H14N4O4S — CID 114071220

IUPAC6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine
SMILESCN(CCS(C)(=O)=O)c1cc([N+](=O)[O-])cc(N)n1
InChIInChI=1S/C9H14N4O4S/c1-12(3-4-18(2,16)17)9-6-7(13(14)15)5-8(10)11-9/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKeyHNUBJAYWFREWFQ-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.05
Rot. Bonds5

About 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine

6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine (PubChem CID 114071220) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine
PubChem CID114071220
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine
SMILESCN(CCS(C)(=O)=O)c1cc([N+](=O)[O-])cc(N)n1
InChIInChI=1S/C9H14N4O4S/c1-12(3-4-18(2,16)17)9-6-7(13(14)15)5-8(10)11-9/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKeyHNUBJAYWFREWFQ-UHFFFAOYSA-N
XLogP0.05
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[(6-amino-4-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 114071132
4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
CID 78930007
2-[(6-amino-4-nitro-2-pyridinyl)-(2-methoxyethyl)amino]ethanol
CID 114071256
6-N-methyl-4-nitro-2-N,6-N-dipropylpyridine-2,6-diamine
CID 114071065
6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine
CID 114071217
2-hydrazinyl-N,6-dimethyl-N-(2-methylsulfonylethyl)pyrimidin-4-amine
CID 80928821
6-[3-(dimethylamino)propoxy]-4-nitropyridin-2-amine
CID 114071350
6-hydrazinyl-N-methyl-N-(2-methylsulfonylethyl)-3-nitropyridin-2-amine
CID 80929654
N'-hydroxy-2-methyl-6-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboximidamide
CID 137013614
2-chloro-6-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 79858550
4-nitro-6-propan-2-ylpyridin-2-amine
CID 21495074
4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79850563

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine (CID 114071220) is 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine is CN(CCS(C)(=O)=O)c1cc([N+](=O)[O-])cc(N)n1.
What is the InChIKey of 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine?
The InChIKey is HNUBJAYWFREWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-12(3-4-18(2,16)17)9-6-7(13(14)15)5-8(10)11-9/h5-6H,3-4H2,1-2H3,(H2,10,11).
What are the key properties of 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine?
6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine has a molecular weight of 274.30 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine is sourced from PubChem (CID 114071220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).