1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine

C16H24N2O3S — CID 86779442

IUPAC1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
SMILESC=CCCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-4-13-22(19,20)18-11-9-17(10-12-18)14-15-5-7-16(21-2)8-6-15/h3,5-8H,1,4,9-14H2,2H3
InChIKeyLXQZNSOKCLDPEM-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.72
Rot. Bonds7

About 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine

1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine (PubChem CID 86779442) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
PubChem CID86779442
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
SMILESC=CCCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-4-13-22(19,20)18-11-9-17(10-12-18)14-15-5-7-16(21-2)8-6-15/h3,5-8H,1,4,9-14H2,2H3
InChIKeyLXQZNSOKCLDPEM-UHFFFAOYSA-N
XLogP1.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 3754471
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 17060302
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine (CID 86779442) is 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine is C=CCCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine?
The InChIKey is LXQZNSOKCLDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-4-13-22(19,20)18-11-9-17(10-12-18)14-15-5-7-16(21-2)8-6-15/h3,5-8H,1,4,9-14H2,2H3.
What are the key properties of 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine?
1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine has a molecular weight of 324.45 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 86779442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).