1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine

C12H13BrFNO2S — CID 114172671

IUPAC1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H13BrFNO2S/c1-9-3-2-6-15(8-9)18(16,17)12-5-4-10(14)7-11(12)13/h3-5,7H,2,6,8H2,1H3
InChIKeyMGQXIYJQQNHSOB-UHFFFAOYSA-N
MW334.21 g/mol
LogP2.93
Rot. Bonds2

About 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine

1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine (PubChem CID 114172671) has the molecular formula C12H13BrFNO2S and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
PubChem CID114172671
Molecular FormulaC12H13BrFNO2S
Molecular Weight334.21 g/mol
Exact Mass332.98
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H13BrFNO2S/c1-9-3-2-6-15(8-9)18(16,17)12-5-4-10(14)7-11(12)13/h3-5,7H,2,6,8H2,1H3
InChIKeyMGQXIYJQQNHSOB-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317053
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 106313643
3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313475
[5-bromo-2-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317050
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(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113254437
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
4-(2-bromo-4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 47257439

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine (CID 114172671) is 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine is CC1=CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is MGQXIYJQQNHSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2S/c1-9-3-2-6-15(8-9)18(16,17)12-5-4-10(14)7-11(12)13/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 334.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114172671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).