1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium

C18H19Cl2N2O4S+ — CID 4105213

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18Cl2N2O4S/c19-14-2-1-3-15(20)18(14)27(23,24)22-8-6-21(7-9-22)11-13-4-5-16-17(10-13)26-12-25-16/h1-5,10H,6-9,11-12H2/p+1
InChIKeyBOMKMRUKEWUAQU-UHFFFAOYSA-O
MW430.33 g/mol
LogP1.81
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium (PubChem CID 4105213) has the molecular formula C18H19Cl2N2O4S+ and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
PubChem CID4105213
Molecular FormulaC18H19Cl2N2O4S+
Molecular Weight430.33 g/mol
Exact Mass429.04
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18Cl2N2O4S/c19-14-2-1-3-15(20)18(14)27(23,24)22-8-6-21(7-9-22)11-13-4-5-16-17(10-13)26-12-25-16/h1-5,10H,6-9,11-12H2/p+1
InChIKeyBOMKMRUKEWUAQU-UHFFFAOYSA-O
XLogP1.81
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one
CID 5084735
1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7299995
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium (CID 4105213) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium is O=S(=O)(c1c(Cl)cccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium?
The InChIKey is BOMKMRUKEWUAQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18Cl2N2O4S/c19-14-2-1-3-15(20)18(14)27(23,24)22-8-6-21(7-9-22)11-13-4-5-16-17(10-13)26-12-25-16/h1-5,10H,6-9,11-12H2/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium has a molecular weight of 430.33 g/mol, XLogP of 1.81, 4 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-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4105213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).