1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine

C13H18N2O4S — CID 722231

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C13H18N2O4S/c1-14-4-6-15(7-5-14)20(16,17)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3
InChIKeyXSXZGPXDHKXNLZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.39
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine (PubChem CID 722231) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine
PubChem CID722231
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C13H18N2O4S/c1-14-4-6-15(7-5-14)20(16,17)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3
InChIKeyXSXZGPXDHKXNLZ-UHFFFAOYSA-N
XLogP0.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine (CID 722231) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine?
The InChIKey is XSXZGPXDHKXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14-4-6-15(7-5-14)20(16,17)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine has a molecular weight of 298.36 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperazine is sourced from PubChem (CID 722231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).