(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 7324167

IUPAC(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
SMILESCC[C@@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-2-11-6-3-4-9-14(11)20(18,19)13-8-5-7-12(10-13)15(16)17/h5,7-8,10-11H,2-4,6,9H2,1H3/t11-/m1/s1
InChIKeyQPRXXFMHIWLUIJ-LLVKDONJSA-N
MW298.36 g/mol
LogP2.55
Rot. Bonds4

About (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine

(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine (PubChem CID 7324167) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
PubChem CID7324167
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
SMILESCC[C@@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-2-11-6-3-4-9-14(11)20(18,19)13-8-5-7-12(10-13)15(16)17/h5,7-8,10-11H,2-4,6,9H2,1H3/t11-/m1/s1
InChIKeyQPRXXFMHIWLUIJ-LLVKDONJSA-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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Related Compounds

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1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
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3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine (CID 7324167) is (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine is CC[C@@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine?
The InChIKey is QPRXXFMHIWLUIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-11-6-3-4-9-14(11)20(18,19)13-8-5-7-12(10-13)15(16)17/h5,7-8,10-11H,2-4,6,9H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine?
(2R)-2-ethyl-1-(3-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 (2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 7324167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).