[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate

C23H28N2O3S — CID 54757763

IUPAC[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate
SMILESCC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C23H28N2O3S/c1-22(2,25-16-21(17-25)28-29(3,26)27)14-15-23(18-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,14-17H2,1-3H3
InChIKeyWMAVXYFMMAWVJQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.72
Rot. Bonds8

About [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate

[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate (PubChem CID 54757763) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate
PubChem CID54757763
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate
SMILESCC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C23H28N2O3S/c1-22(2,25-16-21(17-25)28-29(3,26)27)14-15-23(18-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,14-17H2,1-3H3
InChIKeyWMAVXYFMMAWVJQ-UHFFFAOYSA-N
XLogP3.72
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate (CID 54757763) is [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate is CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC(OS(C)(=O)=O)C1.
What is the InChIKey of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate?
The InChIKey is WMAVXYFMMAWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-22(2,25-16-21(17-25)28-29(3,26)27)14-15-23(18-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,14-17H2,1-3H3.
What are the key properties of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate?
[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate has a molecular weight of 412.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 54757763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).