2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C20H22N2O6S — CID 3782995

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-26-15-6-8-16(9-7-15)29(24,25)22-12-10-21(11-13-22)20(23)19-14-27-17-4-2-3-5-18(17)28-19/h2-9,19H,10-14H2,1H3
InChIKeyHEAXMWABSKJMTI-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.37
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 3782995) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID3782995
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-26-15-6-8-16(9-7-15)29(24,25)22-12-10-21(11-13-22)20(23)19-14-27-17-4-2-3-5-18(17)28-19/h2-9,19H,10-14H2,1H3
InChIKeyHEAXMWABSKJMTI-UHFFFAOYSA-N
XLogP1.37
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-((4-methoxyphenyl)sulfonyl)piperazine
CID 650361
2-[4-(3,4-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
CID 3457818
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(3-methoxyphenyl)sulfonylpiperazine
CID 25243709
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 2710681
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]methanone
CID 2998672
2-[4-(2,3-Dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16319566
2H,3H-benzo[e]1,4-dioxin-2-yl 4-ethylpiperazinyl ketone
CID 2934395
1-[4-(2,3-Dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 24981019
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 16306219
1-[4-[2-Hydroxy-3-(4-morpholin-4-ylsulfonylphenoxy)propyl]piperazin-1-yl]ethanone;hydrochloride
CID 16238704
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16278110

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 3782995) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HEAXMWABSKJMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-26-15-6-8-16(9-7-15)29(24,25)22-12-10-21(11-13-22)20(23)19-14-27-17-4-2-3-5-18(17)28-19/h2-9,19H,10-14H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 418.47 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 3782995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).