9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane

C23H30N2O2S — CID 3233833

IUPAC9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C23H30N2O2S/c1-28(26,27)25-18-14-23(15-19-25)12-16-24(17-13-23)22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3
InChIKeyGKVKQIYBEVGLPA-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.91
Rot. Bonds4

About 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane

9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane (PubChem CID 3233833) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
PubChem CID3233833
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C23H30N2O2S/c1-28(26,27)25-18-14-23(15-19-25)12-16-24(17-13-23)22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3
InChIKeyGKVKQIYBEVGLPA-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane (CID 3233833) is 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is GKVKQIYBEVGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-28(26,27)25-18-14-23(15-19-25)12-16-24(17-13-23)22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3.
What are the key properties of 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 398.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).