1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine

C16H24N2O4S — CID 17375846

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-3-10-23(19,20)18-8-6-17(7-9-18)12-14-4-5-15-16(11-14)22-13-21-15/h4-5,11H,2-3,6-10,12-13H2,1H3
InChIKeyGBCLNPULZGNZHD-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.66
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine (PubChem CID 17375846) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
PubChem CID17375846
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-3-10-23(19,20)18-8-6-17(7-9-18)12-14-4-5-15-16(11-14)22-13-21-15/h4-5,11H,2-3,6-10,12-13H2,1H3
InChIKeyGBCLNPULZGNZHD-UHFFFAOYSA-N
XLogP1.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine (CID 17375846) is 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine is CCCCS(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine?
The InChIKey is GBCLNPULZGNZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-2-3-10-23(19,20)18-8-6-17(7-9-18)12-14-4-5-15-16(11-14)22-13-21-15/h4-5,11H,2-3,6-10,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine has a molecular weight of 340.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine is sourced from PubChem (CID 17375846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).