(2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 823959

IUPAC(2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c1-10-4-3-5-11(2)14(10)20(18,19)13-8-6-12(7-9-13)15(16)17/h6-11H,3-5H2,1-2H3/t10-,11+
InChIKeyVINZAEQAZWVGHS-PHIMTYICSA-N
MW298.36 g/mol
LogP2.55
Rot. Bonds3

About (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine

(2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine (PubChem CID 823959) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine
PubChem CID823959
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c1-10-4-3-5-11(2)14(10)20(18,19)13-8-6-12(7-9-13)15(16)17/h6-11H,3-5H2,1-2H3/t10-,11+
InChIKeyVINZAEQAZWVGHS-PHIMTYICSA-N
XLogP2.55
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 ≤ 52.55
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 (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine (CID 823959) is (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine?
The InChIKey is VINZAEQAZWVGHS-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-4-3-5-11(2)14(10)20(18,19)13-8-6-12(7-9-13)15(16)17/h6-11H,3-5H2,1-2H3/t10-,11+.
What are the key properties of (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine?
(2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-1-(4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 823959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).