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

C18H20ClN2O4S+ — CID 3447627

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19ClN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2/p+1
InChIKeyXDPLINGRRZIOKT-UHFFFAOYSA-O
MW395.89 g/mol
LogP1.16
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium (PubChem CID 3447627) has the molecular formula C18H20ClN2O4S+ and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
PubChem CID3447627
Molecular FormulaC18H20ClN2O4S+
Molecular Weight395.89 g/mol
Exact Mass395.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19ClN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2/p+1
InChIKeyXDPLINGRRZIOKT-UHFFFAOYSA-O
XLogP1.16
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 51.16
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-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium (CID 3447627) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium is O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium?
The InChIKey is XDPLINGRRZIOKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium has a molecular weight of 395.89 g/mol, XLogP of 1.16, 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-(4-chlorophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 3447627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).