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

C20H25N2O5S+ — CID 4663163

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-2-25-17-4-6-18(7-5-17)28(23,24)22-11-9-21(10-12-22)14-16-3-8-19-20(13-16)27-15-26-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1
InChIKeyPJXFITMKOXRQSH-UHFFFAOYSA-O
MW405.50 g/mol
LogP0.90
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium (PubChem CID 4663163) has the molecular formula C20H25N2O5S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
PubChem CID4663163
Molecular FormulaC20H25N2O5S+
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-2-25-17-4-6-18(7-5-17)28(23,24)22-11-9-21(10-12-22)14-16-3-8-19-20(13-16)27-15-26-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1
InChIKeyPJXFITMKOXRQSH-UHFFFAOYSA-O
XLogP0.90
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
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-propylsulfonylpiperazin-1-ium
CID 4742029
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
[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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium (CID 4663163) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium is CCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium?
The InChIKey is PJXFITMKOXRQSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O5S/c1-2-25-17-4-6-18(7-5-17)28(23,24)22-11-9-21(10-12-22)14-16-3-8-19-20(13-16)27-15-26-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium has a molecular weight of 405.50 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4663163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).