2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C21H23F3N2O6S — CID 155862897

IUPAC2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CC2(C1)OCCC2CCOc1ccccn1
InChIInChI=1S/C19H22N2O4S.C2HF3O2/c22-26(23,17-6-2-1-3-7-17)21-14-19(15-21)16(10-13-25-19)9-12-24-18-8-4-5-11-20-18;3-2(4,5)1(6)7/h1-8,11,16H,9-10,12-15H2;(H,6,7)
InChIKeyUGSYRDDURMPXIW-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.96
Rot. Bonds6

About 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155862897) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155862897
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CC2(C1)OCCC2CCOc1ccccn1
InChIInChI=1S/C19H22N2O4S.C2HF3O2/c22-26(23,17-6-2-1-3-7-17)21-14-19(15-21)16(10-13-25-19)9-12-24-18-8-4-5-11-20-18;3-2(4,5)1(6)7/h1-8,11,16H,9-10,12-15H2;(H,6,7)
InChIKeyUGSYRDDURMPXIW-UHFFFAOYSA-N
XLogP2.96
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155851762
1H-indol-2-yl-[8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868554
(1-methylindol-5-yl)-[8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155864082
2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
(4R)-8-methylsulfonyl-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 124783917
(3-methyl-5-propyl-1,2-oxazol-4-yl)-[8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862462
1-[4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131677641
(2-fluorophenyl)-[(8S)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124794597
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863845
3-methoxy-1-[(8R)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]propan-1-one
CID 124796368
8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155861400
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155861040

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155862897) is 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CC2(C1)OCCC2CCOc1ccccn1.
What is the InChIKey of 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is UGSYRDDURMPXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.C2HF3O2/c22-26(23,17-6-2-1-3-7-17)21-14-19(15-21)16(10-13-25-19)9-12-24-18-8-4-5-11-20-18;3-2(4,5)1(6)7/h1-8,11,16H,9-10,12-15H2;(H,6,7).
What are the key properties of 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 488.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).