1-(benzenesulfonyl)-3-(chloromethyl)piperidine

C12H16ClNO2S — CID 63397663

IUPAC1-(benzenesulfonyl)-3-(chloromethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCCC(CCl)C1
InChIInChI=1S/C12H16ClNO2S/c13-9-11-5-4-8-14(10-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKeyVEIKDSFECIRWCH-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.33
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(chloromethyl)piperidine

1-(benzenesulfonyl)-3-(chloromethyl)piperidine (PubChem CID 63397663) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(chloromethyl)piperidine
PubChem CID63397663
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-(benzenesulfonyl)-3-(chloromethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCCC(CCl)C1
InChIInChI=1S/C12H16ClNO2S/c13-9-11-5-4-8-14(10-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKeyVEIKDSFECIRWCH-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.33
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

3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 63397341
2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
6-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]pyridazin-3-amine
CID 95847201
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737
1-(benzenesulfonyl)-3-[[1-(cyclopropylmethyl)-5-methylimidazol-2-yl]methyl]piperidine
CID 91911690
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(chloromethyl)piperidine?
The IUPAC name of 1-(benzenesulfonyl)-3-(chloromethyl)piperidine (CID 63397663) is 1-(benzenesulfonyl)-3-(chloromethyl)piperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(chloromethyl)piperidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(chloromethyl)piperidine is O=S(=O)(c1ccccc1)N1CCCC(CCl)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(chloromethyl)piperidine?
The InChIKey is VEIKDSFECIRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-9-11-5-4-8-14(10-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2.
What are the key properties of 1-(benzenesulfonyl)-3-(chloromethyl)piperidine?
1-(benzenesulfonyl)-3-(chloromethyl)piperidine has a molecular weight of 273.78 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(chloromethyl)piperidine is sourced from PubChem (CID 63397663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).