2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol

C15H22N2O5S — CID 128589855

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol
SMILESCC1CN(CCO)CCN1S(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C15H22N2O5S/c1-12-11-16(7-8-18)5-6-17(12)23(19,20)14-4-2-3-13-15(14)22-10-9-21-13/h2-4,12,18H,5-11H2,1H3
InChIKeyMXLISHPZCPKKKL-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.14
Rot. Bonds4

About 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol

2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol (PubChem CID 128589855) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol
PubChem CID128589855
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol
SMILESCC1CN(CCO)CCN1S(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C15H22N2O5S/c1-12-11-16(7-8-18)5-6-17(12)23(19,20)14-4-2-3-13-15(14)22-10-9-21-13/h2-4,12,18H,5-11H2,1H3
InChIKeyMXLISHPZCPKKKL-UHFFFAOYSA-N
XLogP0.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol (CID 128589855) is 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol is CC1CN(CCO)CCN1S(=O)(=O)c1cccc2c1OCCO2.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol?
The InChIKey is MXLISHPZCPKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-12-11-16(7-8-18)5-6-17(12)23(19,20)14-4-2-3-13-15(14)22-10-9-21-13/h2-4,12,18H,5-11H2,1H3.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol?
2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol has a molecular weight of 342.42 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 128589855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).