[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate

C18H23ClFNO4S — CID 122672349

IUPAC[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate
SMILESCc1cc(N2CCCC3(CCC(OS(C)(=O)=O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C18H23ClFNO4S/c1-12-10-16(14(19)11-15(12)20)21-9-3-6-18(17(21)22)7-4-13(5-8-18)25-26(2,23)24/h10-11,13H,3-9H2,1-2H3
InChIKeyDFQUPPJFFOJXNO-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.82
Rot. Bonds3

About [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate

[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate (PubChem CID 122672349) has the molecular formula C18H23ClFNO4S and a molecular weight of 403.90 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate
PubChem CID122672349
Molecular FormulaC18H23ClFNO4S
Molecular Weight403.90 g/mol
Exact Mass403.10
IUPAC Name[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate
SMILESCc1cc(N2CCCC3(CCC(OS(C)(=O)=O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C18H23ClFNO4S/c1-12-10-16(14(19)11-15(12)20)21-9-3-6-18(17(21)22)7-4-13(5-8-18)25-26(2,23)24/h10-11,13H,3-9H2,1-2H3
InChIKeyDFQUPPJFFOJXNO-UHFFFAOYSA-N
XLogP3.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-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 [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
The IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate (CID 122672349) is [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate.
What is the SMILES notation for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
The canonical SMILES for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate is Cc1cc(N2CCCC3(CCC(OS(C)(=O)=O)CC3)C2=O)c(Cl)cc1F.
What is the InChIKey of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
The InChIKey is DFQUPPJFFOJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO4S/c1-12-10-16(14(19)11-15(12)20)21-9-3-6-18(17(21)22)7-4-13(5-8-18)25-26(2,23)24/h10-11,13H,3-9H2,1-2H3.
What are the key properties of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate has a molecular weight of 403.90 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate is sourced from PubChem (CID 122672349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).