2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

C23H30N2O2S — CID 3234963

IUPAC2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C23H30N2O2S/c1-28(26,27)25-17-14-23(15-18-25)13-8-16-24(19-23)22(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22H,8,13-19H2,1H3
InChIKeyHXLUHRHSBSLZJT-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.91
Rot. Bonds4

About 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (PubChem CID 3234963) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
PubChem CID3234963
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C23H30N2O2S/c1-28(26,27)25-17-14-23(15-18-25)13-8-16-24(19-23)22(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22H,8,13-19H2,1H3
InChIKeyHXLUHRHSBSLZJT-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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Related Compounds

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CID 878477
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(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 6923554
N-[(1,3,4,6,7,11bbeta-Hexahydro-2H-benzo[a]quinolizin)-2alpha-yl]-N-methyl-1-propanesulfonamide
CID 12783216
CID 14107006
CID 14107006
(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307672
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-methylsulfonylamino]ethyl]-N-methylmethanesulfonamide
CID 44296444
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-Benzyl-4-(benzylsulfonyl)piperazine
CID 669283
(4-Benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1005542
N-[(2S,11bR)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide
CID 3036189

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (CID 3234963) is 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is HXLUHRHSBSLZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-28(26,27)25-17-14-23(15-18-25)13-8-16-24(19-23)22(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22H,8,13-19H2,1H3.
What are the key properties of 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
2-benzhydryl-9-methylsulfonyl-2,9-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 2-benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3234963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).