ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine

C14H25NO2S — CID 143725209

IUPACethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine
SMILESC=C/C=C(\C=C)S(=O)(=O)N1CCCC(C)C1.CC
InChIInChI=1S/C12H19NO2S.C2H6/c1-4-7-12(5-2)16(14,15)13-9-6-8-11(3)10-13;1-2/h4-5,7,11H,1-2,6,8-10H2,3H3;1-2H3/b12-7+;
InChIKeyJIVIFPDQKIVJFR-RRAJOLSVSA-N
MW271.43 g/mol
LogP3.33
Rot. Bonds4

About ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine

ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine (PubChem CID 143725209) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Nameethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine
PubChem CID143725209
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Nameethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine
SMILESC=C/C=C(\C=C)S(=O)(=O)N1CCCC(C)C1.CC
InChIInChI=1S/C12H19NO2S.C2H6/c1-4-7-12(5-2)16(14,15)13-9-6-8-11(3)10-13;1-2/h4-5,7,11H,1-2,6,8-10H2,3H3;1-2H3/b12-7+;
InChIKeyJIVIFPDQKIVJFR-RRAJOLSVSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine
CID 176706774
1-buta-1,3-dien-2-yl-3-methylpiperidine
CID 145201276
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
(3R)-N,N-dimethyl-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-amine
CID 143369575
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
CID 61454331
N-cyclopropyl-3-methylpiperidine-1-sulfonamide
CID 60746010
3-methyl-N-[2-[(3-methylpiperidin-1-yl)sulfonylamino]ethyl]piperidine-1-sulfonamide
CID 46595803
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
CID 80673941
(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 94806388

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine?
The IUPAC name of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine (CID 143725209) is ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine?
The canonical SMILES for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine is C=C/C=C(\C=C)S(=O)(=O)N1CCCC(C)C1.CC.
What is the InChIKey of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine?
The InChIKey is JIVIFPDQKIVJFR-RRAJOLSVSA-N. The full InChI is InChI=1S/C12H19NO2S.C2H6/c1-4-7-12(5-2)16(14,15)13-9-6-8-11(3)10-13;1-2/h4-5,7,11H,1-2,6,8-10H2,3H3;1-2H3/b12-7+;.
What are the key properties of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine?
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine has a molecular weight of 271.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 143725209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).