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

C21H27N2O4S+ — CID 3585993

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C21H26N2O4S/c1-15-10-17(3)21(11-16(15)2)28(24,25)23-8-6-22(7-9-23)13-18-4-5-19-20(12-18)27-14-26-19/h4-5,10-12H,6-9,13-14H2,1-3H3/p+1
InChIKeyUQVSCEFYGLBUCC-UHFFFAOYSA-O
MW403.52 g/mol
LogP1.43
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium (PubChem CID 3585993) has the molecular formula C21H27N2O4S+ and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
PubChem CID3585993
Molecular FormulaC21H27N2O4S+
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C21H26N2O4S/c1-15-10-17(3)21(11-16(15)2)28(24,25)23-8-6-22(7-9-23)13-18-4-5-19-20(12-18)27-14-26-19/h4-5,10-12H,6-9,13-14H2,1-3H3/p+1
InChIKeyUQVSCEFYGLBUCC-UHFFFAOYSA-O
XLogP1.43
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.43
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-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
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-[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)-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]-(5-methylfuran-2-yl)methanone
CID 4746192
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium (CID 3585993) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium is Cc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is UQVSCEFYGLBUCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O4S/c1-15-10-17(3)21(11-16(15)2)28(24,25)23-8-6-22(7-9-23)13-18-4-5-19-20(12-18)27-14-26-19/h4-5,10-12H,6-9,13-14H2,1-3H3/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 403.52 g/mol, XLogP of 1.43, 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-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 3585993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).