3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane

C22H28N2O2S — CID 3233530

IUPAC3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H28N2O2S/c25-27(26,21-9-5-2-6-10-21)24-17-13-22(14-18-24)11-15-23(16-12-22)19-20-7-3-1-4-8-20/h1-10H,11-19H2
InChIKeySUOLKZRCFICSKL-UHFFFAOYSA-N
MW384.54 g/mol
LogP3.75
Rot. Bonds4

About 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane

3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane (PubChem CID 3233530) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane
PubChem CID3233530
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC Name3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H28N2O2S/c25-27(26,21-9-5-2-6-10-21)24-17-13-22(14-18-24)11-15-23(16-12-22)19-20-7-3-1-4-8-20/h1-10H,11-19H2
InChIKeySUOLKZRCFICSKL-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane (CID 3233530) is 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is SUOLKZRCFICSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c25-27(26,21-9-5-2-6-10-21)24-17-13-22(14-18-24)11-15-23(16-12-22)19-20-7-3-1-4-8-20/h1-10H,11-19H2.
What are the key properties of 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane?
3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 384.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-benzyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).