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

C20H22N2O7S — CID 4852132

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O7S/c1-27-17-5-3-15(20(23)24)11-19(17)30(25,26)22-8-6-21(7-9-22)12-14-2-4-16-18(10-14)29-13-28-16/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,24)
InChIKeyQUSSBYYREJBNIH-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.63
Rot. Bonds6

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

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid (PubChem CID 4852132) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid
PubChem CID4852132
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O7S/c1-27-17-5-3-15(20(23)24)11-19(17)30(25,26)22-8-6-21(7-9-22)12-14-2-4-16-18(10-14)29-13-28-16/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,24)
InChIKeyQUSSBYYREJBNIH-UHFFFAOYSA-N
XLogP1.63
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]benzoic acid
CID 3292097
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(phenylsulfonyl)piperazine
CID 1247497
1,3-Benzodioxol-5-ylmethyl 3-(piperidin-1-ylsulfonyl)benzoate
CID 1292483
N-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(methyl)sulfamoyl]-4-methoxybenzamide
CID 2082437
Ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2465454
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4843440
3-((4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)sulfonyl)benzoic acid
CID 1076555
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 1039919
1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(1-pyrrolidinylsulfonyl)benzoyl]piperazine
CID 1297632
N-(1,3-benzodioxol-5-ylmethyl)-3-(1-piperidinylsulfonyl)benzamide
CID 1299804
1,3-Benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 6493498

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid (CID 4852132) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid?
The InChIKey is QUSSBYYREJBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-27-17-5-3-15(20(23)24)11-19(17)30(25,26)22-8-6-21(7-9-22)12-14-2-4-16-18(10-14)29-13-28-16/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid has a molecular weight of 434.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 4852132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).