1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine

C9H18N2O2S — CID 131240629

IUPAC1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine
SMILESC/C=C/CS(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C9H18N2O2S/c1-3-4-7-14(12,13)11-6-5-10-9(2)8-11/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyAGUOHDHUSSMDDU-ONEGZZNKSA-N
MW218.32 g/mol
LogP0.19
Rot. Bonds3

About 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine

1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine (PubChem CID 131240629) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine
PubChem CID131240629
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine
SMILESC/C=C/CS(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C9H18N2O2S/c1-3-4-7-14(12,13)11-6-5-10-9(2)8-11/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyAGUOHDHUSSMDDU-ONEGZZNKSA-N
XLogP0.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyl-1-(3-methylbutylsulfonyl)piperazine
CID 104975178
(3R)-3-methylpiperazine-1-sulfonyl chloride
CID 167734783
(3R)-1-(2-ethoxyethylsulfonyl)-3-methylpiperazine
CID 104975175
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
3-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79594491
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338
3-methyl-1-(oxolan-3-ylmethylsulfonyl)piperazine
CID 119981822
1-(difluoromethylsulfonyl)-3-methylpiperazine
CID 65450334
(3S)-3-methyl-1-(oxan-3-ylsulfonyl)piperazine;hydrochloride
CID 120875759
(3S)-N,3-dimethyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 104976646
3-methyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 114810913
N-cyclopropyl-3-methylpiperazine-1-sulfonamide
CID 114810914

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine?
The IUPAC name of 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine (CID 131240629) is 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine is C/C=C/CS(=O)(=O)N1CCNC(C)C1.
What is the InChIKey of 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine?
The InChIKey is AGUOHDHUSSMDDU-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-3-4-7-14(12,13)11-6-5-10-9(2)8-11/h3-4,9-10H,5-8H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine?
1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine has a molecular weight of 218.32 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]sulfonyl-3-methylpiperazine is sourced from PubChem (CID 131240629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).