1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine

C19H22N2O6S2 — CID 644661

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H22N2O6S2/c1-15-2-4-16(5-3-15)28(22,23)20-8-10-21(11-9-20)29(24,25)17-6-7-18-19(14-17)27-13-12-26-18/h2-7,14H,8-13H2,1H3
InChIKeyJBHPXPZFBBOVHG-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.46
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 644661) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID644661
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H22N2O6S2/c1-15-2-4-16(5-3-15)28(22,23)20-8-10-21(11-9-20)29(24,25)17-6-7-18-19(14-17)27-13-12-26-18/h2-7,14H,8-13H2,1H3
InChIKeyJBHPXPZFBBOVHG-UHFFFAOYSA-N
XLogP1.46
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine (CID 644661) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is JBHPXPZFBBOVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-15-2-4-16(5-3-15)28(22,23)20-8-10-21(11-9-20)29(24,25)17-6-7-18-19(14-17)27-13-12-26-18/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 438.53 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 644661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).