9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C14H17F2NO4S — CID 90510521

IUPAC9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C14H17F2NO4S/c15-11-8-12(16)10-13(9-11)22(18,19)17-4-2-14(3-5-17)20-6-1-7-21-14/h8-10H,1-7H2
InChIKeyCEGWQXZTEMUQGE-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.88
Rot. Bonds2

About 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 90510521) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID90510521
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C14H17F2NO4S/c15-11-8-12(16)10-13(9-11)22(18,19)17-4-2-14(3-5-17)20-6-1-7-21-14/h8-10H,1-7H2
InChIKeyCEGWQXZTEMUQGE-UHFFFAOYSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,5-Difluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 6464811
8-(Phenylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 735890
8-(3,4-Difluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3828433
8-[(4-Fluorophenyl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 735891
1-((3,5-Difluorophenyl)sulfonyl)-4-methoxypiperidine
CID 49720668
1-(4-Fluorobenzenesulfonyl)-4-(2-methoxyethoxy)piperidine
CID 91907780
1-[(4-Fluorophenyl)sulfonyl]-4-[(1-methyl-4-piperidyl)oxy]piperidine
CID 91916398
1-[(2-Fluorophenyl)sulfonyl]-4-[(1-methyl-4-piperidinyl)oxy]piperidine
CID 91916399
1-[(2,4-Difluorophenyl)sulfonyl]-4-[(1-methyl-4-piperidinyl)oxy]piperidine
CID 91916400
9-((2-Fluorophenyl)sulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3841698
8-(2,6-Difluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 6733332
9-(3-Chloro-4-fluorobenzenesulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 90510521) is 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1cc(F)cc(F)c1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is CEGWQXZTEMUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c15-11-8-12(16)10-13(9-11)22(18,19)17-4-2-14(3-5-17)20-6-1-7-21-14/h8-10H,1-7H2.
What are the key properties of 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 333.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-difluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 90510521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).