2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 622835

IUPAC2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-2-11-7-5-6-10-14(11)20(18,19)13-9-4-3-8-12(13)15(16)17/h3-4,8-9,11H,2,5-7,10H2,1H3
InChIKeyFTPHIBITRUCWJT-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.55
Rot. Bonds4

About 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine

2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine (PubChem CID 622835) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine
PubChem CID622835
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-2-11-7-5-6-10-14(11)20(18,19)13-9-4-3-8-12(13)15(16)17/h3-4,8-9,11H,2,5-7,10H2,1H3
InChIKeyFTPHIBITRUCWJT-UHFFFAOYSA-N
XLogP2.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine (CID 622835) is 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine is CCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine?
The InChIKey is FTPHIBITRUCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-11-7-5-6-10-14(11)20(18,19)13-9-4-3-8-12(13)15(16)17/h3-4,8-9,11H,2,5-7,10H2,1H3.
What are the key properties of 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine?
2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 622835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).