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

C13H16BrNO2S — CID 18673783

IUPAC4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1Br
InChIInChI=1S/C13H16BrNO2S/c1-10-9-12(3-4-13(10)14)11-5-7-15(8-6-11)18(2,16)17/h3-5,9H,6-8H2,1-2H3
InChIKeySLAQHICZVHCZLX-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.81
Rot. Bonds2

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

4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 18673783) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID18673783
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1Br
InChIInChI=1S/C13H16BrNO2S/c1-10-9-12(3-4-13(10)14)11-5-7-15(8-6-11)18(2,16)17/h3-5,9H,6-8H2,1-2H3
InChIKeySLAQHICZVHCZLX-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine
CID 71699305
N-[(4-bromophenyl)methyl]-N-methylmethanesulfonamide
CID 60681431
N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide
CID 155560227
(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
CID 162416579
1-((4-Bromobenzyl)sulfonyl)piperidine
CID 17741344
N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylmethanesulfonamide
CID 72106149
4-(4-Bromophenyl)-4-fluoro-1-methylsulfonylpiperidine
CID 18723206
4-[3-bromo-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
CID 177961110
1-(4-bromophenyl)-N,N-diethylmethanesulfonamide
CID 17741331
N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide
CID 135073312
1-[(2-bromo-3-fluorophenyl)methylsulfonyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine
CID 166371982
1-(6-Bromo-2-fluoro-3-methylbenzyl)-4-(methylsulfonyl)piperazine
CID 178881666

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 18673783) is 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine is Cc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is SLAQHICZVHCZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-10-9-12(3-4-13(10)14)11-5-7-15(8-6-11)18(2,16)17/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 330.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 18673783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).