N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine

C11H16N4O4S — CID 47077189

IUPACN-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
SMILESCS(=O)(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H16N4O4S/c1-20(18,19)14-6-2-3-9(8-14)13-11-5-4-10(7-12-11)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,12,13)
InChIKeyYXPKUFWJSLVIDN-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.83
Rot. Bonds4

About N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine

N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine (PubChem CID 47077189) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
PubChem CID47077189
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC NameN-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
SMILESCS(=O)(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H16N4O4S/c1-20(18,19)14-6-2-3-9(8-14)13-11-5-4-10(7-12-11)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,12,13)
InChIKeyYXPKUFWJSLVIDN-UHFFFAOYSA-N
XLogP0.83
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 47406249
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
4-N-(5-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591359
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890619
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890627
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine (CID 47077189) is N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine is CS(=O)(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine?
The InChIKey is YXPKUFWJSLVIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-20(18,19)14-6-2-3-9(8-14)13-11-5-4-10(7-12-11)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,12,13).
What are the key properties of N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine?
N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine has a molecular weight of 300.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 47077189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).