1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one

C21H24BrN2O5S+ — CID 4104683

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23BrN2O5S/c22-17-2-4-18(5-3-17)30(26,27)12-7-21(25)24-10-8-23(9-11-24)14-16-1-6-19-20(13-16)29-15-28-19/h1-6,13H,7-12,14-15H2/p+1
InChIKeyQYPXRADGPXYYLR-UHFFFAOYSA-O
MW496.40 g/mol
LogP1.27
Rot. Bonds6

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one (PubChem CID 4104683) has the molecular formula C21H24BrN2O5S+ and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one
PubChem CID4104683
Molecular FormulaC21H24BrN2O5S+
Molecular Weight496.40 g/mol
Exact Mass495.06
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23BrN2O5S/c22-17-2-4-18(5-3-17)30(26,27)12-7-21(25)24-10-8-23(9-11-24)14-16-1-6-19-20(13-16)29-15-28-19/h1-6,13H,7-12,14-15H2/p+1
InChIKeyQYPXRADGPXYYLR-UHFFFAOYSA-O
XLogP1.27
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 15997972
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 2455028
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21311416
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one (CID 4104683) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one is O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one?
The InChIKey is QYPXRADGPXYYLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23BrN2O5S/c22-17-2-4-18(5-3-17)30(26,27)12-7-21(25)24-10-8-23(9-11-24)14-16-1-6-19-20(13-16)29-15-28-19/h1-6,13H,7-12,14-15H2/p+1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one has a molecular weight of 496.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4104683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).