1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid

C22H31F3N2O6S — CID 155836109

IUPAC1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(CCN(C3CCC3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O4S.C2HF3O2/c1-25-14-13-22-15-20(9-11-21(12-10-20)17-5-4-6-17)16-26-18-7-2-3-8-19(18)27(22,23)24;3-2(4,5)1(6)7/h2-3,7-8,17H,4-6,9-16H2,1H3;(H,6,7)
InChIKeyFPWMVTFJFYTWDX-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.98
Rot. Bonds4

About 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid

1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155836109) has the molecular formula C22H31F3N2O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155836109
Molecular FormulaC22H31F3N2O6S
Molecular Weight508.56 g/mol
Exact Mass508.19
IUPAC Name1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(CCN(C3CCC3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O4S.C2HF3O2/c1-25-14-13-22-15-20(9-11-21(12-10-20)17-5-4-6-17)16-26-18-7-2-3-8-19(18)27(22,23)24;3-2(4,5)1(6)7/h2-3,7-8,17H,4-6,9-16H2,1H3;(H,6,7)
InChIKeyFPWMVTFJFYTWDX-UHFFFAOYSA-N
XLogP2.98
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155831877
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440694
furan-3-yl-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361206
methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid
CID 155857212
1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155846755
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
2-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440740
1-[1,1-dioxo-2-(2-oxopropyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 155899844
1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155825753
N,N,2-trimethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-carboxamide
CID 97361162

Frequently Asked Questions

What is the IUPAC name of 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155836109) is 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is COCCN1CC2(CCN(C3CCC3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is FPWMVTFJFYTWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S.C2HF3O2/c1-25-14-13-22-15-20(9-11-21(12-10-20)17-5-4-6-17)16-26-18-7-2-3-8-19(18)27(22,23)24;3-2(4,5)1(6)7/h2-3,7-8,17H,4-6,9-16H2,1H3;(H,6,7).
What are the key properties of 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 508.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).