1-[2-(4-nitrophenyl)sulfonylethyl]piperidine

C13H18N2O4S — CID 19963900

IUPAC1-[2-(4-nitrophenyl)sulfonylethyl]piperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCCCC2)cc1
InChIInChI=1S/C13H18N2O4S/c16-15(17)12-4-6-13(7-5-12)20(18,19)11-10-14-8-2-1-3-9-14/h4-7H,1-3,8-11H2
InChIKeyJIJUMMHTFUFBRU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.85
Rot. Bonds5

About 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine

1-[2-(4-nitrophenyl)sulfonylethyl]piperidine (PubChem CID 19963900) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)sulfonylethyl]piperidine
PubChem CID19963900
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[2-(4-nitrophenyl)sulfonylethyl]piperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCCCC2)cc1
InChIInChI=1S/C13H18N2O4S/c16-15(17)12-4-6-13(7-5-12)20(18,19)11-10-14-8-2-1-3-9-14/h4-7H,1-3,8-11H2
InChIKeyJIJUMMHTFUFBRU-UHFFFAOYSA-N
XLogP1.85
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine?
The IUPAC name of 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine (CID 19963900) is 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine.
What is the SMILES notation for 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine?
The canonical SMILES for 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine is O=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCCCC2)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine?
The InChIKey is JIJUMMHTFUFBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-15(17)12-4-6-13(7-5-12)20(18,19)11-10-14-8-2-1-3-9-14/h4-7H,1-3,8-11H2.
What are the key properties of 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine?
1-[2-(4-nitrophenyl)sulfonylethyl]piperidine has a molecular weight of 298.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 19963900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).