1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine

C12H20N2O2S — CID 52948852

IUPAC1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine
SMILESC=C/C=C(C)/C(=C\C)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C12H20N2O2S/c1-4-6-11(3)12(5-2)17(15,16)14-9-7-13-8-10-14/h4-6,13H,1,7-10H2,2-3H3/b11-6+,12-5+
InChIKeyWWWRTIBHTUOIFG-HFQMJBPSSA-N
MW256.37 g/mol
LogP1.26
Rot. Bonds4

About 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine

1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine (PubChem CID 52948852) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine
PubChem CID52948852
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine
SMILESC=C/C=C(C)/C(=C\C)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C12H20N2O2S/c1-4-6-11(3)12(5-2)17(15,16)14-9-7-13-8-10-14/h4-6,13H,1,7-10H2,2-3H3/b11-6+,12-5+
InChIKeyWWWRTIBHTUOIFG-HFQMJBPSSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine?
The IUPAC name of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine (CID 52948852) is 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine?
The canonical SMILES for 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine is C=C/C=C(C)/C(=C\C)S(=O)(=O)N1CCNCC1.
What is the InChIKey of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine?
The InChIKey is WWWRTIBHTUOIFG-HFQMJBPSSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-6-11(3)12(5-2)17(15,16)14-9-7-13-8-10-14/h4-6,13H,1,7-10H2,2-3H3/b11-6+,12-5+.
What are the key properties of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine?
1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine has a molecular weight of 256.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine is sourced from PubChem (CID 52948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).