3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine

C12H13BrCl2FNO2S — CID 103089696

IUPAC3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CCCC(CBr)C1
InChIInChI=1S/C12H13BrCl2FNO2S/c13-6-8-2-1-5-17(7-8)20(18,19)10-4-3-9(14)12(16)11(10)15/h3-4,8H,1-2,5-7H2
InChIKeyPABKYYFYKNHFKS-UHFFFAOYSA-N
MW405.12 g/mol
LogP3.93
Rot. Bonds3

About 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine

3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine (PubChem CID 103089696) has the molecular formula C12H13BrCl2FNO2S and a molecular weight of 405.12 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
PubChem CID103089696
Molecular FormulaC12H13BrCl2FNO2S
Molecular Weight405.12 g/mol
Exact Mass402.92
IUPAC Name3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CCCC(CBr)C1
InChIInChI=1S/C12H13BrCl2FNO2S/c13-6-8-2-1-5-17(7-8)20(18,19)10-4-3-9(14)12(16)11(10)15/h3-4,8H,1-2,5-7H2
InChIKeyPABKYYFYKNHFKS-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.12
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 43589685
N-(cyclopropylmethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-amine
CID 120711470
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
CID 103089906
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
2-[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727311
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
CID 91651723
3-(2-chloroethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
CID 105400625
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine (CID 103089696) is 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
The InChIKey is PABKYYFYKNHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2FNO2S/c13-6-8-2-1-5-17(7-8)20(18,19)10-4-3-9(14)12(16)11(10)15/h3-4,8H,1-2,5-7H2.
What are the key properties of 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine has a molecular weight of 405.12 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 103089696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).