2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 2787058

IUPAC2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESCCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c1-2-11-5-3-4-10-14(11)20(18,19)13-8-6-12(7-9-13)15(16)17/h6-9,11H,2-5,10H2,1H3
InChIKeyZTECERKVDNEFRB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.55
Rot. Bonds4

About 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine

2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine (PubChem CID 2787058) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
PubChem CID2787058
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESCCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c1-2-11-5-3-4-10-14(11)20(18,19)13-8-6-12(7-9-13)15(16)17/h6-9,11H,2-5,10H2,1H3
InChIKeyZTECERKVDNEFRB-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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Related Compounds

(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
CID 75872721
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
CID 169354521
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 51933897

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine (CID 2787058) is 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine is CCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine?
The InChIKey is ZTECERKVDNEFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-11-5-3-4-10-14(11)20(18,19)13-8-6-12(7-9-13)15(16)17/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine?
2-ethyl-1-(4-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-(4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 2787058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).