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

C28H32N2O2S — CID 3233544

IUPAC3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H32N2O2S/c31-33(32,26-14-8-3-9-15-26)30-22-18-28(19-23-30)16-20-29(21-17-28)27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2
InChIKeyQBKITTKJTTXBRF-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.34
Rot. Bonds5

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

3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane (PubChem CID 3233544) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane
PubChem CID3233544
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H32N2O2S/c31-33(32,26-14-8-3-9-15-26)30-22-18-28(19-23-30)16-20-29(21-17-28)27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2
InChIKeyQBKITTKJTTXBRF-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane (CID 3233544) is 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane?
The InChIKey is QBKITTKJTTXBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c31-33(32,26-14-8-3-9-15-26)30-22-18-28(19-23-30)16-20-29(21-17-28)27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2.
What are the key properties of 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane?
3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane has a molecular weight of 460.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-benzhydryl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).