3-methyl-1-(4-nitrophenyl)sulfonylpiperidine

C12H16N2O4S — CID 3107289

IUPAC3-methyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H16N2O4S/c1-10-3-2-8-13(9-10)19(17,18)12-6-4-11(5-7-12)14(15)16/h4-7,10H,2-3,8-9H2,1H3
InChIKeyTVUDMFVXAQIEEG-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.02
Rot. Bonds3

About 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine

3-methyl-1-(4-nitrophenyl)sulfonylpiperidine (PubChem CID 3107289) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)sulfonylpiperidine
PubChem CID3107289
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-methyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H16N2O4S/c1-10-3-2-8-13(9-10)19(17,18)12-6-4-11(5-7-12)14(15)16/h4-7,10H,2-3,8-9H2,1H3
InChIKeyTVUDMFVXAQIEEG-UHFFFAOYSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.02
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 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine (CID 3107289) is 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine is CC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The InChIKey is TVUDMFVXAQIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-10-3-2-8-13(9-10)19(17,18)12-6-4-11(5-7-12)14(15)16/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
3-methyl-1-(4-nitrophenyl)sulfonylpiperidine has a molecular weight of 284.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 3107289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).