1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine

C12H15NO2S — CID 839224

IUPAC1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C12H15NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h2-3,5-8H,4,9-10H2,1H3
InChIKeyZMTDDBMFBZAZMT-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.95
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine

1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 839224) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID839224
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C12H15NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h2-3,5-8H,4,9-10H2,1H3
InChIKeyZMTDDBMFBZAZMT-UHFFFAOYSA-N
XLogP1.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine (CID 839224) is 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine is Cc1ccc(S(=O)(=O)N2CC=CCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is ZMTDDBMFBZAZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h2-3,5-8H,4,9-10H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 237.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 839224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).