10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C17H22F4N2O5S — CID 155842435

IUPAC10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(S(=O)(=O)c3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O3S.C2HF3O2/c1-17-6-5-15(10-17)11-18(7-8-21-12-15)22(19,20)14-4-2-3-13(16)9-14;3-2(4,5)1(6)7/h2-4,9H,5-8,10-12H2,1H3;(H,6,7)
InChIKeyJCORDFGDWJACQO-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.80
Rot. Bonds2

About 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155842435) has the molecular formula C17H22F4N2O5S and a molecular weight of 442.43 g/mol. Its IUPAC name is 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155842435
Molecular FormulaC17H22F4N2O5S
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(S(=O)(=O)c3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O3S.C2HF3O2/c1-17-6-5-15(10-17)11-18(7-8-21-12-15)22(19,20)14-4-2-3-13(16)9-14;3-2(4,5)1(6)7/h2-4,9H,5-8,10-12H2,1H3;(H,6,7)
InChIKeyJCORDFGDWJACQO-UHFFFAOYSA-N
XLogP1.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155842435) is 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is CN1CCC2(COCCN(S(=O)(=O)c3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is JCORDFGDWJACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S.C2HF3O2/c1-17-6-5-15(10-17)11-18(7-8-21-12-15)22(19,20)14-4-2-3-13(16)9-14;3-2(4,5)1(6)7/h2-4,9H,5-8,10-12H2,1H3;(H,6,7).
What are the key properties of 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 442.43 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).