1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine

C14H19Cl2NO2S — CID 82884531

IUPAC1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine
SMILESCc1c(CCl)cc(Cl)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C14H19Cl2NO2S/c1-10-5-3-4-6-17(10)20(18,19)14-8-13(16)7-12(9-15)11(14)2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyRJLPKQAPHVOXBR-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.95
Rot. Bonds3

About 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine

1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine (PubChem CID 82884531) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine
PubChem CID82884531
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine
SMILESCc1c(CCl)cc(Cl)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C14H19Cl2NO2S/c1-10-5-3-4-6-17(10)20(18,19)14-8-13(16)7-12(9-15)11(14)2/h7-8,10H,3-6,9H2,1-2H3
InChIKeyRJLPKQAPHVOXBR-UHFFFAOYSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.95
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-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
CID 82879451
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
CID 81451021
[5-chloro-2-methyl-3-(3-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 82891083
[5-chloro-2-methyl-3-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
CID 82879574
1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpiperidine
CID 3758298
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine
CID 58733463
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
CID 81435413

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine?
The IUPAC name of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine (CID 82884531) is 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine.
What is the SMILES notation for 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine?
The canonical SMILES for 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine is Cc1c(CCl)cc(Cl)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine?
The InChIKey is RJLPKQAPHVOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-10-5-3-4-6-17(10)20(18,19)14-8-13(16)7-12(9-15)11(14)2/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine?
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine has a molecular weight of 336.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine is sourced from PubChem (CID 82884531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).