7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one

C20H20N2O5S — CID 97472992

IUPAC7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccc3c(c2)OCO3)CC12CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C20H20N2O5S/c23-19-20(13-22(19)15-6-7-17-18(12-15)27-14-26-17)8-10-21(11-9-20)28(24,25)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2
InChIKeyPOQHCZCMBBFVTQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.23
Rot. Bonds3

About 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one

7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 97472992) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID97472992
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccc3c(c2)OCO3)CC12CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C20H20N2O5S/c23-19-20(13-22(19)15-6-7-17-18(12-15)27-14-26-17)8-10-21(11-9-20)28(24,25)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2
InChIKeyPOQHCZCMBBFVTQ-UHFFFAOYSA-N
XLogP2.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one (CID 97472992) is 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one is O=C1N(c2ccc3c(c2)OCO3)CC12CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is POQHCZCMBBFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-19-20(13-22(19)15-6-7-17-18(12-15)27-14-26-17)8-10-21(11-9-20)28(24,25)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2.
What are the key properties of 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one?
7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 400.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 97472992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).