1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one

C17H24N2O5S — CID 166220381

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
SMILESCC(CS(C)(=O)=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N2O5S/c1-13(11-25(2,21)22)17(20)19-7-5-18(6-8-19)10-14-3-4-15-16(9-14)24-12-23-15/h3-4,9,13H,5-8,10-12H2,1-2H3
InChIKeyAEFKDRRXCCUVLJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.74
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one (PubChem CID 166220381) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
PubChem CID166220381
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
SMILESCC(CS(C)(=O)=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N2O5S/c1-13(11-25(2,21)22)17(20)19-7-5-18(6-8-19)10-14-3-4-15-16(9-14)24-12-23-15/h3-4,9,13H,5-8,10-12H2,1-2H3
InChIKeyAEFKDRRXCCUVLJ-UHFFFAOYSA-N
XLogP0.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one 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

2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
CID 167946076
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 42696619
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one (CID 166220381) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one is CC(CS(C)(=O)=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
The InChIKey is AEFKDRRXCCUVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13(11-25(2,21)22)17(20)19-7-5-18(6-8-19)10-14-3-4-15-16(9-14)24-12-23-15/h3-4,9,13H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one has a molecular weight of 368.46 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 166220381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).