1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine

C12H20N2O2S — CID 145402998

IUPAC1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine
SMILESC=C/C=C\C(=C)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C12H20N2O2S/c1-4-6-7-12(3)13-8-10-14(11-9-13)17(15,16)5-2/h4,6-7H,1,3,5,8-11H2,2H3/b7-6-
InChIKeyPGVJPNHBFWTOFD-SREVYHEPSA-N
MW256.37 g/mol
LogP1.21
Rot. Bonds5

About 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine

1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine (PubChem CID 145402998) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine
PubChem CID145402998
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine
SMILESC=C/C=C\C(=C)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C12H20N2O2S/c1-4-6-7-12(3)13-8-10-14(11-9-13)17(15,16)5-2/h4,6-7H,1,3,5,8-11H2,2H3/b7-6-
InChIKeyPGVJPNHBFWTOFD-SREVYHEPSA-N
XLogP1.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 146492063
1-Ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 59362006
4-Ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium
CID 59362007
1-propan-2-ylsulfonyl-4-[(E)-prop-1-enyl]piperazine
CID 117985831
N-[2-[[(E)-but-2-en-2-yl]-methylamino]ethyl]-N-methylethanesulfonamide
CID 117985891
1-Butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine
CID 123449415
4-Penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide
CID 123532534
N-[(3E)-penta-1,3-dien-2-yl]-N-propan-2-ylpropane-1-sulfonamide
CID 141909189
ethane;N-[(3Z)-penta-1,3-dien-2-yl]-N-propan-2-ylpropane-2-sulfonamide
CID 141909205
N-[(3E)-penta-1,3-dien-2-yl]-N-propan-2-ylethanesulfonamide
CID 141909221
1-ethylsulfonyl-4-[(3E)-penta-1,3-dien-3-yl]piperazine
CID 142591714
3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid
CID 142978326

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine (CID 145402998) is 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine is C=C/C=C\C(=C)N1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine?
The InChIKey is PGVJPNHBFWTOFD-SREVYHEPSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-6-7-12(3)13-8-10-14(11-9-13)17(15,16)5-2/h4,6-7H,1,3,5,8-11H2,2H3/b7-6-.
What are the key properties of 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine?
1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine has a molecular weight of 256.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]piperazine is sourced from PubChem (CID 145402998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).