4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine

C13H18N2O5S — CID 82000280

IUPAC4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
SMILESCS(=O)(=O)c1cccc(OCC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)12-4-2-3-11(13(12)15(16)17)20-9-10-5-7-14-8-6-10/h2-4,10,14H,5-9H2,1H3
InChIKeySXPVLWGDCWYRLV-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.38
Rot. Bonds5

About 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine

4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine (PubChem CID 82000280) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
PubChem CID82000280
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
SMILESCS(=O)(=O)c1cccc(OCC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)12-4-2-3-11(13(12)15(16)17)20-9-10-5-7-14-8-6-10/h2-4,10,14H,5-9H2,1H3
InChIKeySXPVLWGDCWYRLV-UHFFFAOYSA-N
XLogP1.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.38
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

3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
3-[(2-methylsulfonylphenoxy)methyl]piperidine
CID 62348042
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
4-[(2-methoxyphenoxy)methyl]piperidine
CID 22248030
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
4-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458811
2-nitro-3-(oxan-4-ylmethoxy)aniline
CID 80879794
4-[[2-(1,1-difluoroethyl)phenoxy]methyl]piperidine
CID 115047555
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133393862
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine?
The IUPAC name of 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine (CID 82000280) is 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine is CS(=O)(=O)c1cccc(OCC2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine?
The InChIKey is SXPVLWGDCWYRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)12-4-2-3-11(13(12)15(16)17)20-9-10-5-7-14-8-6-10/h2-4,10,14H,5-9H2,1H3.
What are the key properties of 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine?
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine has a molecular weight of 314.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 82000280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).