1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine

C19H26N4O4S — CID 90561902

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
SMILESCCc1nccn1CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H26N4O4S/c1-2-19-20-5-6-22(19)10-7-21-8-11-23(12-9-21)28(24,25)16-3-4-17-18(15-16)27-14-13-26-17/h3-6,15H,2,7-14H2,1H3
InChIKeyIBJATLLKARPYAN-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.22
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine (PubChem CID 90561902) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
PubChem CID90561902
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
SMILESCCc1nccn1CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H26N4O4S/c1-2-19-20-5-6-22(19)10-7-21-8-11-23(12-9-21)28(24,25)16-3-4-17-18(15-16)27-14-13-26-17/h3-6,15H,2,7-14H2,1H3
InChIKeyIBJATLLKARPYAN-UHFFFAOYSA-N
XLogP1.22
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)sulfonyl-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561896
1-(benzenesulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561892
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 90561924
4-[2-(2-ethylimidazol-1-yl)ethyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 90561908
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
CID 91834484
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395814
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
1-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]-2-ethylimidazole
CID 163350041
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrazine
CID 2569467

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine (CID 90561902) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine is CCc1nccn1CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine?
The InChIKey is IBJATLLKARPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-2-19-20-5-6-22(19)10-7-21-8-11-23(12-9-21)28(24,25)16-3-4-17-18(15-16)27-14-13-26-17/h3-6,15H,2,7-14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine has a molecular weight of 406.51 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 90561902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).