1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium

C15H23N2O4S+ — CID 4742029

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H22N2O4S/c1-2-9-22(18,19)17-7-5-16(6-8-17)11-13-3-4-14-15(10-13)21-12-20-14/h3-4,10H,2,5-9,11-12H2,1H3/p+1
InChIKeyRDYFTHBVAMMQQS-UHFFFAOYSA-O
MW327.43 g/mol
LogP-0.14
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium

1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium (PubChem CID 4742029) has the molecular formula C15H23N2O4S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
PubChem CID4742029
Molecular FormulaC15H23N2O4S+
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H22N2O4S/c1-2-9-22(18,19)17-7-5-16(6-8-17)11-13-3-4-14-15(10-13)21-12-20-14/h3-4,10H,2,5-9,11-12H2,1H3/p+1
InChIKeyRDYFTHBVAMMQQS-UHFFFAOYSA-O
XLogP-0.14
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium (CID 4742029) is 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium is CCCS(=O)(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium?
The InChIKey is RDYFTHBVAMMQQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O4S/c1-2-9-22(18,19)17-7-5-16(6-8-17)11-13-3-4-14-15(10-13)21-12-20-14/h3-4,10H,2,5-9,11-12H2,1H3/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium has a molecular weight of 327.43 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium is sourced from PubChem (CID 4742029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).