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

C21H26N2O5S — CID 8688875

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(CCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-26-18-4-2-17(3-5-18)8-9-22-10-12-23(13-11-22)29(24,25)19-6-7-20-21(16-19)28-15-14-27-20/h2-7,16H,8-15H2,1H3
InChIKeyCBTBACFXFFEXLO-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.02
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine (PubChem CID 8688875) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
PubChem CID8688875
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(CCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-26-18-4-2-17(3-5-18)8-9-22-10-12-23(13-11-22)29(24,25)19-6-7-20-21(16-19)28-15-14-27-20/h2-7,16H,8-15H2,1H3
InChIKeyCBTBACFXFFEXLO-UHFFFAOYSA-N
XLogP2.02
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53084890
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395814
1-(3-methoxyphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 71954698
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-(5-ethylthiophen-2-yl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 113074376
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561902

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine (CID 8688875) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine is COc1ccc(CCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine?
The InChIKey is CBTBACFXFFEXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-26-18-4-2-17(3-5-18)8-9-22-10-12-23(13-11-22)29(24,25)19-6-7-20-21(16-19)28-15-14-27-20/h2-7,16H,8-15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine has a molecular weight of 418.52 g/mol, XLogP of 2.02, 6 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-[2-(4-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 8688875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).