2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane

C22H28N4O4S — CID 155878037

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane
SMILESCc1ccnc(N2CCCC3(CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)C2)n1
InChIInChI=1S/C22H28N4O4S/c1-17-6-9-23-21(24-17)25-10-2-7-22(15-25)8-3-11-26(16-22)31(27,28)18-4-5-19-20(14-18)30-13-12-29-19/h4-6,9,14H,2-3,7-8,10-13,15-16H2,1H3
InChIKeyYLWNRNBFWQLNEE-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.63
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane (PubChem CID 155878037) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane
PubChem CID155878037
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane
SMILESCc1ccnc(N2CCCC3(CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)C2)n1
InChIInChI=1S/C22H28N4O4S/c1-17-6-9-23-21(24-17)25-10-2-7-22(15-25)8-3-11-26(16-22)31(27,28)18-4-5-19-20(14-18)30-13-12-29-19/h4-6,9,14H,2-3,7-8,10-13,15-16H2,1H3
InChIKeyYLWNRNBFWQLNEE-UHFFFAOYSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane (CID 155878037) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane is Cc1ccnc(N2CCCC3(CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)C2)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane?
The InChIKey is YLWNRNBFWQLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-17-6-9-23-21(24-17)25-10-2-7-22(15-25)8-3-11-26(16-22)31(27,28)18-4-5-19-20(14-18)30-13-12-29-19/h4-6,9,14H,2-3,7-8,10-13,15-16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane has a molecular weight of 444.56 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 155878037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).