3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 3109782

IUPAC3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N2O4S/c1-10-7-11(2)9-14(8-10)20(18,19)13-6-4-3-5-12(13)15(16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyAYPUWLHKVAJKHN-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.26
Rot. Bonds3

About 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine

3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine (PubChem CID 3109782) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine
PubChem CID3109782
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N2O4S/c1-10-7-11(2)9-14(8-10)20(18,19)13-6-4-3-5-12(13)15(16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyAYPUWLHKVAJKHN-UHFFFAOYSA-N
XLogP2.26
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine (CID 3109782) is 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine is CC1CC(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine?
The InChIKey is AYPUWLHKVAJKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-7-11(2)9-14(8-10)20(18,19)13-6-4-3-5-12(13)15(16)17/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine?
3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 3109782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).