1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine

C12H13BrCl3NO2S — CID 63400747

IUPAC1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(CCl)CC1
InChIInChI=1S/C12H13BrCl3NO2S/c13-9-5-10(15)12(11(16)6-9)20(18,19)17-3-1-8(7-14)2-4-17/h5-6,8H,1-4,7H2
InChIKeyLVMAGUYXIULVAK-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.40
Rot. Bonds3

About 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine

1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine (PubChem CID 63400747) has the molecular formula C12H13BrCl3NO2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine
PubChem CID63400747
Molecular FormulaC12H13BrCl3NO2S
Molecular Weight421.57 g/mol
Exact Mass418.89
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(CCl)CC1
InChIInChI=1S/C12H13BrCl3NO2S/c13-9-5-10(15)12(11(16)6-9)20(18,19)17-3-1-8(7-14)2-4-17/h5-6,8H,1-4,7H2
InChIKeyLVMAGUYXIULVAK-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.40
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

1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-propylpiperidine
CID 63421045
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine
CID 80675380
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63980191
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561154
[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 60957920
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18228816
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872723
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 63900099
[1-(2,6-dichloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 71103813
(3R)-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-amine
CID 115301799
1-(4-bromo-2,6-dichlorophenyl)sulfonylpyrrolidin-2-one
CID 61217637
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767032

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine (CID 63400747) is 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(CCl)CC1.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine?
The InChIKey is LVMAGUYXIULVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl3NO2S/c13-9-5-10(15)12(11(16)6-9)20(18,19)17-3-1-8(7-14)2-4-17/h5-6,8H,1-4,7H2.
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine?
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine has a molecular weight of 421.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine is sourced from PubChem (CID 63400747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).