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

C16H18ClF2NO4S — CID 122672269

IUPAC[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC2(CC1)CCN(c1cc(F)c(F)cc1Cl)C2=O
InChIInChI=1S/C16H18ClF2NO4S/c1-25(22,23)24-10-2-4-16(5-3-10)6-7-20(15(16)21)14-9-13(19)12(18)8-11(14)17/h8-10H,2-7H2,1H3
InChIKeyWKFYASHKNBMALO-UHFFFAOYSA-N
MW393.84 g/mol
LogP3.26
Rot. Bonds3

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

[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate (PubChem CID 122672269) has the molecular formula C16H18ClF2NO4S and a molecular weight of 393.84 g/mol. Its IUPAC name is [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate
PubChem CID122672269
Molecular FormulaC16H18ClF2NO4S
Molecular Weight393.84 g/mol
Exact Mass393.06
IUPAC Name[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC2(CC1)CCN(c1cc(F)c(F)cc1Cl)C2=O
InChIInChI=1S/C16H18ClF2NO4S/c1-25(22,23)24-10-2-4-16(5-3-10)6-7-20(15(16)21)14-9-13(19)12(18)8-11(14)17/h8-10H,2-7H2,1H3
InChIKeyWKFYASHKNBMALO-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 122672326
CID 122672326
CID 122672349
CID 122672349
CID 122672458
CID 122672458
CID 122672623
CID 122672623
CID 122672625
CID 122672625
CID 122672633
CID 122672633
CID 122672635
CID 122672635
CID 122672643
CID 122672643
CID 122672717
CID 122672717
CID 122672862
CID 122672862
CID 134465600
CID 134465600
CID 134465616
CID 134465616

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
The IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate (CID 122672269) is [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate.
What is the SMILES notation for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
The canonical SMILES for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate is CS(=O)(=O)OC1CCC2(CC1)CCN(c1cc(F)c(F)cc1Cl)C2=O.
What is the InChIKey of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
The InChIKey is WKFYASHKNBMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NO4S/c1-25(22,23)24-10-2-4-16(5-3-10)6-7-20(15(16)21)14-9-13(19)12(18)8-11(14)17/h8-10H,2-7H2,1H3.
What are the key properties of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate?
[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate has a molecular weight of 393.84 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfonate is sourced from PubChem (CID 122672269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).