(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine

C15H21NO2S — CID 101399954

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
SMILESC=CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO2S/c1-3-6-14-7-4-5-12-16(14)19(17,18)15-10-8-13(2)9-11-15/h3,8-11,14H,1,4-7,12H2,2H3/t14-/m1/s1
InChIKeyRVQKVJVUMHFWGW-CQSZACIVSA-N
MW279.41 g/mol
LogP3.11
Rot. Bonds4

About (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine

(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine (PubChem CID 101399954) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
PubChem CID101399954
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
SMILESC=CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO2S/c1-3-6-14-7-4-5-12-16(14)19(17,18)15-10-8-13(2)9-11-15/h3,8-11,14H,1,4-7,12H2,2H3/t14-/m1/s1
InChIKeyRVQKVJVUMHFWGW-CQSZACIVSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
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
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine (CID 101399954) is (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine is C=CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
The InChIKey is RVQKVJVUMHFWGW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-6-14-7-4-5-12-16(14)19(17,18)15-10-8-13(2)9-11-15/h3,8-11,14H,1,4-7,12H2,2H3/t14-/m1/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine has a molecular weight of 279.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine is sourced from PubChem (CID 101399954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).