N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide

C12H18N4O4S — CID 42960358

IUPACN-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H18N4O4S/c1-21(19,20)14-7-10-3-2-6-15(9-10)12-5-4-11(8-13-12)16(17)18/h4-5,8,10,14H,2-3,6-7,9H2,1H3
InChIKeyKTJYAAZWEXBTRD-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.76
Rot. Bonds5

About N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide

N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 42960358) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID42960358
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC NameN-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H18N4O4S/c1-21(19,20)14-7-10-3-2-6-15(9-10)12-5-4-11(8-13-12)16(17)18/h4-5,8,10,14H,2-3,6-7,9H2,1H3
InChIKeyKTJYAAZWEXBTRD-UHFFFAOYSA-N
XLogP0.76
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.76
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-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
N-[[1-[(5-nitroindazol-1-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044490
(3R)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 30994170
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
CID 133341964
N-[[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
CID 97221826
N-[[(3R)-1-(2-phenylpyrimidin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 95348327
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
(3R)-1-(5-nitro-2-pyridinyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 29105207
3-[methyl-[1-(5-nitro-2-pyridinyl)piperidine-3-carbonyl]amino]propanoic acid
CID 82033164

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide (CID 42960358) is N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is KTJYAAZWEXBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-21(19,20)14-7-10-3-2-6-15(9-10)12-5-4-11(8-13-12)16(17)18/h4-5,8,10,14H,2-3,6-7,9H2,1H3.
What are the key properties of N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 42960358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).