3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid

C19H20N2O6S — CID 1076555

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H20N2O6S/c22-19(23)15-2-1-3-16(11-15)28(24,25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,22,23)
InChIKeyCUKCEPDFHSCUQI-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.62
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 1076555) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID1076555
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H20N2O6S/c22-19(23)15-2-1-3-16(11-15)28(24,25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,22,23)
InChIKeyCUKCEPDFHSCUQI-UHFFFAOYSA-N
XLogP1.62
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]benzoic acid
CID 3292097
(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10151472
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063
2-[2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-2-oxo-ethyl]-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
CID 649506
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 1081048
N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide
CID 1128080
1-Benzo[1,3]dioxol-5-ylmethyl-4-(toluene-4-sulfonyl)-piperazine
CID 1151378
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)sulfonyl]piperazine
CID 1236404
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(phenylsulfonyl)piperazine
CID 1247497
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-(1-piperidinylsulfonyl)benzamide
CID 1248971
1,3-Benzodioxol-5-ylmethyl 3-(piperidin-1-ylsulfonyl)benzoate
CID 1292483
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
CID 2345134

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid (CID 1076555) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is CUKCEPDFHSCUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-19(23)15-2-1-3-16(11-15)28(24,25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,22,23).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 404.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1076555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).