4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane

C17H24N2O5S — CID 138808703

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCN1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC12CCOCC2
InChIInChI=1S/C17H24N2O5S/c1-18-7-8-19(13-17(18)5-9-22-10-6-17)25(20,21)15-4-2-3-14-16(15)24-12-11-23-14/h2-4H,5-13H2,1H3
InChIKeyJWJIKTNPWZDFJU-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.94
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane

4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane (PubChem CID 138808703) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
PubChem CID138808703
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCN1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC12CCOCC2
InChIInChI=1S/C17H24N2O5S/c1-18-7-8-19(13-17(18)5-9-22-10-6-17)25(20,21)15-4-2-3-14-16(15)24-12-11-23-14/h2-4H,5-13H2,1H3
InChIKeyJWJIKTNPWZDFJU-UHFFFAOYSA-N
XLogP0.94
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane (CID 138808703) is 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane is CN1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC12CCOCC2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
The InChIKey is JWJIKTNPWZDFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-18-7-8-19(13-17(18)5-9-22-10-6-17)25(20,21)15-4-2-3-14-16(15)24-12-11-23-14/h2-4H,5-13H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane?
4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane has a molecular weight of 368.46 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 138808703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).