6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide

C21H28N4O6S2 — CID 4835234

IUPAC6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1
InChIInChI=1S/C21H28N4O6S2/c1-3-24(4-2)33(28,29)18-6-8-21(22-16-18)23-9-11-25(12-10-23)32(26,27)17-5-7-19-20(15-17)31-14-13-30-19/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyAGZOPDBKRZEQPU-UHFFFAOYSA-N
MW496.61 g/mol
LogP1.39
Rot. Bonds7

About 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide

6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide (PubChem CID 4835234) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
PubChem CID4835234
Molecular FormulaC21H28N4O6S2
Molecular Weight496.61 g/mol
Exact Mass496.15
IUPAC Name6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1
InChIInChI=1S/C21H28N4O6S2/c1-3-24(4-2)33(28,29)18-6-8-21(22-16-18)23-9-11-25(12-10-23)32(26,27)17-5-7-19-20(15-17)31-14-13-30-19/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyAGZOPDBKRZEQPU-UHFFFAOYSA-N
XLogP1.39
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
N-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 4885397
N-pyridin-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2315879
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine
CID 25243746
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine
CID 25243747
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-2-ylbenzenesulfonamide
CID 118527019
1-((2,5-Dimethoxyphenyl)sulfonyl)-4-(2-pyridyl)piperazine
CID 1091562
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 1091567
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(5-morpholin-4-ylsulfonyl-2-pyridinyl)amino]acetamide
CID 2998453
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-ethyl-N-phenyl-3-pyridinesulfonamide
CID 2998477
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 2999912
2-[4-(3,4-Dimethoxy-benzenesulfonyl)-piperazin-1-yl]-pyrimidine
CID 3159096

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide (CID 4835234) is 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1.
What is the InChIKey of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is AGZOPDBKRZEQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-3-24(4-2)33(28,29)18-6-8-21(22-16-18)23-9-11-25(12-10-23)32(26,27)17-5-7-19-20(15-17)31-14-13-30-19/h5-8,15-16H,3-4,9-14H2,1-2H3.
What are the key properties of 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 496.61 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 4835234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).