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

C13H18N2O4S — CID 2836761

IUPAC2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-10-6-7-12(9-13(10)15(16)17)20(18,19)14-8-4-3-5-11(14)2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyWLOBIKJUNBYPDB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.47
Rot. Bonds3

About 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine

2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 2836761) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID2836761
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-10-6-7-12(9-13(10)15(16)17)20(18,19)14-8-4-3-5-11(14)2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyWLOBIKJUNBYPDB-UHFFFAOYSA-N
XLogP2.47
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.47
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-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (CID 2836761) is 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is WLOBIKJUNBYPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-6-7-12(9-13(10)15(16)17)20(18,19)14-8-4-3-5-11(14)2/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 2836761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).