1-(benzenesulfonyl)-2-(iodomethyl)piperidine

C12H16INO2S — CID 71381040

IUPAC1-(benzenesulfonyl)-2-(iodomethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCCCC1CI
InChIInChI=1S/C12H16INO2S/c13-10-11-6-4-5-9-14(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11H,4-6,9-10H2
InChIKeyFLJFOIHTWZEUPF-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.66
Rot. Bonds3

About 1-(benzenesulfonyl)-2-(iodomethyl)piperidine

1-(benzenesulfonyl)-2-(iodomethyl)piperidine (PubChem CID 71381040) has the molecular formula C12H16INO2S and a molecular weight of 365.24 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(iodomethyl)piperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(iodomethyl)piperidine
PubChem CID71381040
Molecular FormulaC12H16INO2S
Molecular Weight365.24 g/mol
Exact Mass364.99
IUPAC Name1-(benzenesulfonyl)-2-(iodomethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCCCC1CI
InChIInChI=1S/C12H16INO2S/c13-10-11-6-4-5-9-14(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11H,4-6,9-10H2
InChIKeyFLJFOIHTWZEUPF-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
N'-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N-methyloxamide
CID 7280249
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
1-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-3-phenylurea
CID 7280148
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-cycloheptylacetamide
CID 42065160
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide
CID 41193896
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
1-(benzenesulfonyl)-2-(1,3-dioxolan-2-yl)piperidine
CID 60620481
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(iodomethyl)piperidine?
The IUPAC name of 1-(benzenesulfonyl)-2-(iodomethyl)piperidine (CID 71381040) is 1-(benzenesulfonyl)-2-(iodomethyl)piperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(iodomethyl)piperidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-(iodomethyl)piperidine is O=S(=O)(c1ccccc1)N1CCCCC1CI.
What is the InChIKey of 1-(benzenesulfonyl)-2-(iodomethyl)piperidine?
The InChIKey is FLJFOIHTWZEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2S/c13-10-11-6-4-5-9-14(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11H,4-6,9-10H2.
What are the key properties of 1-(benzenesulfonyl)-2-(iodomethyl)piperidine?
1-(benzenesulfonyl)-2-(iodomethyl)piperidine has a molecular weight of 365.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(iodomethyl)piperidine is sourced from PubChem (CID 71381040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).