[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate

C17H21ClFNO4S — CID 122672717

IUPAC[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate
SMILESCc1cc(N2CCC3(CCC(OS(C)(=O)=O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C17H21ClFNO4S/c1-11-9-15(13(18)10-14(11)19)20-8-7-17(16(20)21)5-3-12(4-6-17)24-25(2,22)23/h9-10,12H,3-8H2,1-2H3
InChIKeyXNQPQVXKHDXFHD-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.43
Rot. Bonds3

About [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate

[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate (PubChem CID 122672717) has the molecular formula C17H21ClFNO4S and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate
PubChem CID122672717
Molecular FormulaC17H21ClFNO4S
Molecular Weight389.88 g/mol
Exact Mass389.09
IUPAC Name[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate
SMILESCc1cc(N2CCC3(CCC(OS(C)(=O)=O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C17H21ClFNO4S/c1-11-9-15(13(18)10-14(11)19)20-8-7-17(16(20)21)5-3-12(4-6-17)24-25(2,22)23/h9-10,12H,3-8H2,1-2H3
InChIKeyXNQPQVXKHDXFHD-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
The IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate (CID 122672717) is [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate.
What is the SMILES notation for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
The canonical SMILES for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate is Cc1cc(N2CCC3(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[4.5]decan-8-yl] methanesulfonate?
The InChIKey is XNQPQVXKHDXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO4S/c1-11-9-15(13(18)10-14(11)19)20-8-7-17(16(20)21)5-3-12(4-6-17)24-25(2,22)23/h9-10,12H,3-8H2,1-2H3.
What are the key properties of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate has a molecular weight of 389.88 g/mol, XLogP of 3.43, 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[4.5]decan-8-yl] methanesulfonate is sourced from PubChem (CID 122672717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).