9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane

C17H24FNO4S — CID 138032255

IUPAC9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCC1CN(S(=O)(=O)CCc2ccccc2F)CC2(CCOC2C)O1
InChIInChI=1S/C17H24FNO4S/c1-13-11-19(12-17(23-13)8-9-22-14(17)2)24(20,21)10-7-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyHDVOWBJVFRATNC-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.97
Rot. Bonds4

About 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane

9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 138032255) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID138032255
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Name9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCC1CN(S(=O)(=O)CCc2ccccc2F)CC2(CCOC2C)O1
InChIInChI=1S/C17H24FNO4S/c1-13-11-19(12-17(23-13)8-9-22-14(17)2)24(20,21)10-7-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyHDVOWBJVFRATNC-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane (CID 138032255) is 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane is CC1CN(S(=O)(=O)CCc2ccccc2F)CC2(CCOC2C)O1.
What is the InChIKey of 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is HDVOWBJVFRATNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-13-11-19(12-17(23-13)8-9-22-14(17)2)24(20,21)10-7-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane?
9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 357.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 138032255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).