1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride

C18H21ClN2O4S — CID 18532114

IUPAC1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.[Cl-]
InChIInChI=1S/C18H20N2O4S.ClH/c21-25(22,16-4-2-1-3-5-16)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)24-14-23-17;/h1-7,12H,8-11,13-14H2;1H
InChIKeyWARHYVIRRYOCRK-UHFFFAOYSA-N
MW396.90 g/mol
LogP-2.49
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride

1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride (PubChem CID 18532114) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
PubChem CID18532114
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.[Cl-]
InChIInChI=1S/C18H20N2O4S.ClH/c21-25(22,16-4-2-1-3-5-16)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)24-14-23-17;/h1-7,12H,8-11,13-14H2;1H
InChIKeyWARHYVIRRYOCRK-UHFFFAOYSA-N
XLogP-2.49
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 5-2.49
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-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
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-(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-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
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-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride?
The IUPAC name of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride (CID 18532114) is 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride?
The canonical SMILES for 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride is O=S(=O)(c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.[Cl-].
What is the InChIKey of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride?
The InChIKey is WARHYVIRRYOCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.ClH/c21-25(22,16-4-2-1-3-5-16)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)24-14-23-17;/h1-7,12H,8-11,13-14H2;1H.
What are the key properties of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride?
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride has a molecular weight of 396.90 g/mol, XLogP of -2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride is sourced from PubChem (CID 18532114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).