1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine

C12H14Br2FNO2S — CID 116530001

IUPAC1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
SMILESO=S(=O)(c1ccc(Br)cc1F)N1CCCCC1CBr
InChIInChI=1S/C12H14Br2FNO2S/c13-8-10-3-1-2-6-16(10)19(17,18)12-5-4-9(14)7-11(12)15/h4-5,7,10H,1-3,6,8H2
InChIKeyVXFFQJJRCLFYQI-UHFFFAOYSA-N
MW415.12 g/mol
LogP3.53
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine

1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine (PubChem CID 116530001) has the molecular formula C12H14Br2FNO2S and a molecular weight of 415.12 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
PubChem CID116530001
Molecular FormulaC12H14Br2FNO2S
Molecular Weight415.12 g/mol
Exact Mass412.91
IUPAC Name1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
SMILESO=S(=O)(c1ccc(Br)cc1F)N1CCCCC1CBr
InChIInChI=1S/C12H14Br2FNO2S/c13-8-10-3-1-2-6-16(10)19(17,18)12-5-4-9(14)7-11(12)15/h4-5,7,10H,1-3,6,8H2
InChIKeyVXFFQJJRCLFYQI-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.12
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
CID 116639734
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239
2-(2-chloroethyl)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 63397673
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957878
1-[4-(2-ethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79179008
[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969412
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine (CID 116530001) is 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine is O=S(=O)(c1ccc(Br)cc1F)N1CCCCC1CBr.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine?
The InChIKey is VXFFQJJRCLFYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FNO2S/c13-8-10-3-1-2-6-16(10)19(17,18)12-5-4-9(14)7-11(12)15/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine?
1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine has a molecular weight of 415.12 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine is sourced from PubChem (CID 116530001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).