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

C20H24FN2O5S+ — CID 4112416

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESCCOc1cc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1F
InChIInChI=1S/C20H23FN2O5S/c1-2-26-19-12-16(4-5-17(19)21)29(24,25)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)28-14-27-18/h3-6,11-12H,2,7-10,13-14H2,1H3/p+1
InChIKeyQUHBQEHKXQHGTA-UHFFFAOYSA-O
MW423.49 g/mol
LogP1.04
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium (PubChem CID 4112416) has the molecular formula C20H24FN2O5S+ and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
PubChem CID4112416
Molecular FormulaC20H24FN2O5S+
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESCCOc1cc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1F
InChIInChI=1S/C20H23FN2O5S/c1-2-26-19-12-16(4-5-17(19)21)29(24,25)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)28-14-27-18/h3-6,11-12H,2,7-10,13-14H2,1H3/p+1
InChIKeyQUHBQEHKXQHGTA-UHFFFAOYSA-O
XLogP1.04
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
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-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 9188656

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium (CID 4112416) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium is CCOc1cc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium?
The InChIKey is QUHBQEHKXQHGTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN2O5S/c1-2-26-19-12-16(4-5-17(19)21)29(24,25)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)28-14-27-18/h3-6,11-12H,2,7-10,13-14H2,1H3/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium has a molecular weight of 423.49 g/mol, XLogP of 1.04, 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-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4112416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).