[5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate

C13H18N2O5S — CID 135017009

IUPAC[5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(O[N+](=O)[O-])C2)cc1
InChIInChI=1S/C13H18N2O5S/c1-10-3-5-13(6-4-10)21(18,19)14-8-11(2)7-12(9-14)20-15(16)17/h3-6,11-12H,7-9H2,1-2H3
InChIKeyHFMOXTPAPDHHPS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.60
Rot. Bonds4

About [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate

[5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate (PubChem CID 135017009) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate.

Molecular Properties

Compound Name[5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate
PubChem CID135017009
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(O[N+](=O)[O-])C2)cc1
InChIInChI=1S/C13H18N2O5S/c1-10-3-5-13(6-4-10)21(18,19)14-8-11(2)7-12(9-14)20-15(16)17/h3-6,11-12H,7-9H2,1-2H3
InChIKeyHFMOXTPAPDHHPS-UHFFFAOYSA-N
XLogP1.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,6-Dimethyl-4-(4-methylphenyl)sulfonylmorpholine
CID 2832225
(3R)-1-azabicyclo[2.2.2]octan-3-yl 4-methylbenzene-1-sulfonate
CID 3246366
1-Azabicyclo[2.2.2]oct-3-yl 4-methylbenzenesulfonate
CID 418423
1-Methoxy-3-(4-methylbenzenesulfonyl)-3-azabicyclo(3.1.1)heptane
CID 167731839
[5,5-Dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 102494328
3,3-Dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 132568757
[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033345
[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033348
[(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033352
[(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033353
[1-(4-Methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate
CID 11974398
(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 92297278

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate?
The IUPAC name of [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate (CID 135017009) is [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate.
What is the SMILES notation for [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate?
The canonical SMILES for [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate is Cc1ccc(S(=O)(=O)N2CC(C)CC(O[N+](=O)[O-])C2)cc1.
What is the InChIKey of [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate?
The InChIKey is HFMOXTPAPDHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-3-5-13(6-4-10)21(18,19)14-8-11(2)7-12(9-14)20-15(16)17/h3-6,11-12H,7-9H2,1-2H3.
What are the key properties of [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate?
[5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate has a molecular weight of 314.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate is sourced from PubChem (CID 135017009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).