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

C17H20ClF2NO4S — CID 122672458

IUPAC[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC2(CCCN(c3cc(F)c(F)cc3Cl)C2=O)CC1
InChIInChI=1S/C17H20ClF2NO4S/c1-26(23,24)25-11-3-6-17(7-4-11)5-2-8-21(16(17)22)15-10-14(20)13(19)9-12(15)18/h9-11H,2-8H2,1H3
InChIKeyFUFXNNDJNXFRBX-UHFFFAOYSA-N
MW407.87 g/mol
LogP3.65
Rot. Bonds3

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

[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate (PubChem CID 122672458) has the molecular formula C17H20ClF2NO4S and a molecular weight of 407.87 g/mol. Its IUPAC name is [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate
PubChem CID122672458
Molecular FormulaC17H20ClF2NO4S
Molecular Weight407.87 g/mol
Exact Mass407.08
IUPAC Name[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC2(CCCN(c3cc(F)c(F)cc3Cl)C2=O)CC1
InChIInChI=1S/C17H20ClF2NO4S/c1-26(23,24)25-11-3-6-17(7-4-11)5-2-8-21(16(17)22)15-10-14(20)13(19)9-12(15)18/h9-11H,2-8H2,1H3
InChIKeyFUFXNNDJNXFRBX-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
The IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate (CID 122672458) is [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate.
What is the SMILES notation for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
The canonical SMILES for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate is CS(=O)(=O)OC1CCC2(CCCN(c3cc(F)c(F)cc3Cl)C2=O)CC1.
What is the InChIKey of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
The InChIKey is FUFXNNDJNXFRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2NO4S/c1-26(23,24)25-11-3-6-17(7-4-11)5-2-8-21(16(17)22)15-10-14(20)13(19)9-12(15)18/h9-11H,2-8H2,1H3.
What are the key properties of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate?
[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl] methanesulfonate has a molecular weight of 407.87 g/mol, XLogP of 3.65, 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[5.5]undecan-9-yl] methanesulfonate is sourced from PubChem (CID 122672458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).