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

C12H13BrCl2FNO2S — CID 103089679

IUPAC4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CCC(CBr)CC1
InChIInChI=1S/C12H13BrCl2FNO2S/c13-7-8-3-5-17(6-4-8)20(18,19)10-2-1-9(14)12(16)11(10)15/h1-2,8H,3-7H2
InChIKeyITOZGMHUGGEPNB-UHFFFAOYSA-N
MW405.12 g/mol
LogP3.93
Rot. Bonds3

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

4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine (PubChem CID 103089679) has the molecular formula C12H13BrCl2FNO2S and a molecular weight of 405.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
PubChem CID103089679
Molecular FormulaC12H13BrCl2FNO2S
Molecular Weight405.12 g/mol
Exact Mass402.92
IUPAC Name4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CCC(CBr)CC1
InChIInChI=1S/C12H13BrCl2FNO2S/c13-7-8-3-5-17(6-4-8)20(18,19)10-2-1-9(14)12(16)11(10)15/h1-2,8H,3-7H2
InChIKeyITOZGMHUGGEPNB-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

3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
N-(cyclopropylmethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-amine
CID 120711470
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
CID 91651723
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
(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
4-(2,4-dichloro-3-fluorophenyl)sulfonylpiperazin-2-one
CID 103088756
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
N-[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 103088337
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine
CID 80670130
[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 120708048

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine (CID 103089679) is 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CCC(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
The InChIKey is ITOZGMHUGGEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2FNO2S/c13-7-8-3-5-17(6-4-8)20(18,19)10-2-1-9(14)12(16)11(10)15/h1-2,8H,3-7H2.
What are the key properties of 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine?
4-(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 4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 103089679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).