1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine

C14H20ClNO3S — CID 106589952

IUPAC1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(S(=O)(=O)c2ccccc2CCl)C1
InChIInChI=1S/C14H20ClNO3S/c1-19-11-12-5-4-8-16(10-12)20(17,18)14-7-3-2-6-13(14)9-15/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyGDHQEYIUVDJSOO-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.47
Rot. Bonds5

About 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine

1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine (PubChem CID 106589952) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
PubChem CID106589952
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(S(=O)(=O)c2ccccc2CCl)C1
InChIInChI=1S/C14H20ClNO3S/c1-19-11-12-5-4-8-16(10-12)20(17,18)14-7-3-2-6-13(14)9-15/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyGDHQEYIUVDJSOO-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
CID 113419395
1-(2-chlorophenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110418188
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
N-ethyl-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpyridin-2-amine
CID 106588741
[4-chloro-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanamine
CID 106590007
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-propylaniline
CID 64583155
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine?
The IUPAC name of 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine (CID 106589952) is 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine?
The canonical SMILES for 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine is COCC1CCCN(S(=O)(=O)c2ccccc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine?
The InChIKey is GDHQEYIUVDJSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-19-11-12-5-4-8-16(10-12)20(17,18)14-7-3-2-6-13(14)9-15/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine?
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine has a molecular weight of 317.84 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine is sourced from PubChem (CID 106589952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).