9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C15H17ClF3NO4S — CID 3516792

IUPAC9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H17ClF3NO4S/c16-12-3-2-11(15(17,18)19)10-13(12)25(21,22)20-6-4-14(5-7-20)23-8-1-9-24-14/h2-3,10H,1,4-9H2
InChIKeyGEPHKHLVWCZNJQ-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.28
Rot. Bonds2

About 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3516792) has the molecular formula C15H17ClF3NO4S and a molecular weight of 399.82 g/mol. Its IUPAC name is 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3516792
Molecular FormulaC15H17ClF3NO4S
Molecular Weight399.82 g/mol
Exact Mass399.05
IUPAC Name9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H17ClF3NO4S/c16-12-3-2-11(15(17,18)19)10-13(12)25(21,22)20-6-4-14(5-7-20)23-8-1-9-24-14/h2-3,10H,1,4-9H2
InChIKeyGEPHKHLVWCZNJQ-UHFFFAOYSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane with MolForge

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Related Compounds

9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
9-(2-chlorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3766966
9-(2,4-dichloro-5-methylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3774926
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517761
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
(3R)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962428
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 10566988
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431

Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3516792) is 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is GEPHKHLVWCZNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO4S/c16-12-3-2-11(15(17,18)19)10-13(12)25(21,22)20-6-4-14(5-7-20)23-8-1-9-24-14/h2-3,10H,1,4-9H2.
What are the key properties of 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 399.82 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3516792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).