(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine

C13H18INO2S — CID 15038479

IUPAC(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CI)cc1
InChIInChI=1S/C13H18INO2S/c1-11-5-7-13(8-6-11)18(16,17)15-9-3-2-4-12(15)10-14/h5-8,12H,2-4,9-10H2,1H3/t12-/m1/s1
InChIKeyDTPPAKKZZYRTCL-GFCCVEGCSA-N
MW379.26 g/mol
LogP2.97
Rot. Bonds3

About (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine

(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 15038479) has the molecular formula C13H18INO2S and a molecular weight of 379.26 g/mol. Its IUPAC name is (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID15038479
Molecular FormulaC13H18INO2S
Molecular Weight379.26 g/mol
Exact Mass379.01
IUPAC Name(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CI)cc1
InChIInChI=1S/C13H18INO2S/c1-11-5-7-13(8-6-11)18(16,17)15-9-3-2-4-12(15)10-14/h5-8,12H,2-4,9-10H2,1H3/t12-/m1/s1
InChIKeyDTPPAKKZZYRTCL-GFCCVEGCSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.97
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

1-(benzenesulfonyl)-2-(iodomethyl)piperidine
CID 71381040
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine (CID 15038479) is (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CI)cc1.
What is the InChIKey of (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is DTPPAKKZZYRTCL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18INO2S/c1-11-5-7-13(8-6-11)18(16,17)15-9-3-2-4-12(15)10-14/h5-8,12H,2-4,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine?
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 379.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 15038479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).