1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

C20H22N2O6S — CID 663034

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O6S/c23-29(24,16-2-4-17-20(12-16)26-10-9-25-17)22-7-5-21(6-8-22)13-15-1-3-18-19(11-15)28-14-27-18/h1-4,11-12H,5-10,13-14H2
InChIKeyOPIFPBSNGMDHKO-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.69
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (PubChem CID 663034) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
PubChem CID663034
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O6S/c23-29(24,16-2-4-17-20(12-16)26-10-9-25-17)22-7-5-21(6-8-22)13-15-1-3-18-19(11-15)28-14-27-18/h1-4,11-12H,5-10,13-14H2
InChIKeyOPIFPBSNGMDHKO-UHFFFAOYSA-N
XLogP1.69
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine 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

N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
N-Benzo[1,3]dioxol-5-ylmethyl-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 656285
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
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 1278597
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]piperazine
CID 1306016
1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 1534649
2-((4-Ethoxyphenyl)sulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2031557
1-[(3-Ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 2168223
N-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl}-N,4-dimethylbenzenesulfonamide
CID 2190311
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)sulfonyl]piperazine
CID 2987815

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (CID 663034) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The InChIKey is OPIFPBSNGMDHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-29(24,16-2-4-17-20(12-16)26-10-9-25-17)22-7-5-21(6-8-22)13-15-1-3-18-19(11-15)28-14-27-18/h1-4,11-12H,5-10,13-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine has a molecular weight of 418.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is sourced from PubChem (CID 663034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).