2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine

C12H20N4O4S — CID 80790516

IUPAC2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C12H20N4O4S/c1-3-7-13-11-6-5-10(16(17)18)12(15-11)14-8-4-9-21(2,19)20/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,15)
InChIKeyIXJNQCCQHYSALC-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.66
Rot. Bonds9

About 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine

2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine (PubChem CID 80790516) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
PubChem CID80790516
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C12H20N4O4S/c1-3-7-13-11-6-5-10(16(17)18)12(15-11)14-8-4-9-21(2,19)20/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,15)
InChIKeyIXJNQCCQHYSALC-UHFFFAOYSA-N
XLogP1.66
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.66
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

6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
CID 80811993
2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanesulfonamide
CID 80788349
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
5-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentanamide
CID 106241671
N-[3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]propyl]methanesulfonamide
CID 106332229
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
CID 106311526
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
2-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propan-2-ol
CID 80841652
N-[2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 80787850
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548
6-N-ethyl-3-nitro-2-N-(3-propoxypropyl)pyridine-2,6-diamine
CID 82947445
2-methyl-2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80819815

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The IUPAC name of 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine (CID 80790516) is 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine is CCCNc1ccc([N+](=O)[O-])c(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The InChIKey is IXJNQCCQHYSALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-7-13-11-6-5-10(16(17)18)12(15-11)14-8-4-9-21(2,19)20/h5-6H,3-4,7-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine?
2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine has a molecular weight of 316.38 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 80790516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).