1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine

C18H20N2O5S — CID 113077347

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20N2O5S/c1-23-16-5-3-2-4-15(16)19-8-10-20(11-9-19)26(21,22)14-6-7-17-18(12-14)25-13-24-17/h2-7,12H,8-11,13H2,1H3
InChIKeyDBMJLMRXUPEGND-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.93
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine

1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine (PubChem CID 113077347) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine
PubChem CID113077347
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20N2O5S/c1-23-16-5-3-2-4-15(16)19-8-10-20(11-9-19)26(21,22)14-6-7-17-18(12-14)25-13-24-17/h2-7,12H,8-11,13H2,1H3
InChIKeyDBMJLMRXUPEGND-UHFFFAOYSA-N
XLogP1.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine (CID 113077347) is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine?
The InChIKey is DBMJLMRXUPEGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-23-16-5-3-2-4-15(16)19-8-10-20(11-9-19)26(21,22)14-6-7-17-18(12-14)25-13-24-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine?
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine has a molecular weight of 376.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 113077347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).