1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine

C22H26N6O5S — CID 29340042

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H26N6O5S/c1-2-31-18-5-3-17(4-6-18)28-22(23-24-25-28)16-26-9-11-27(12-10-26)34(29,30)19-7-8-20-21(15-19)33-14-13-32-20/h3-8,15H,2,9-14,16H2,1H3
InChIKeyCRPHVMFWDFVPCY-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.34
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 29340042) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine
PubChem CID29340042
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H26N6O5S/c1-2-31-18-5-3-17(4-6-18)28-22(23-24-25-28)16-26-9-11-27(12-10-26)34(29,30)19-7-8-20-21(15-19)33-14-13-32-20/h3-8,15H,2,9-14,16H2,1H3
InChIKeyCRPHVMFWDFVPCY-UHFFFAOYSA-N
XLogP1.34
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 29340040
1-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 29340036
1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938712
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2093561
1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine (CID 29340042) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine is CCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is CRPHVMFWDFVPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-2-31-18-5-3-17(4-6-18)28-22(23-24-25-28)16-26-9-11-27(12-10-26)34(29,30)19-7-8-20-21(15-19)33-14-13-32-20/h3-8,15H,2,9-14,16H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 486.55 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 29340042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).