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

C19H25F3N2O5S — CID 155825753

IUPAC1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)NCC2(CCN(CC3CC3)CC2)COc2ccccc21
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-23(21)16-4-2-1-3-15(16)22-13-17(12-18-23)7-9-19(10-8-17)11-14-5-6-14;3-2(4,5)1(6)7/h1-4,14,18H,5-13H2;(H,6,7)
InChIKeyICAWSWPGORYTNL-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.48
Rot. Bonds2

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

1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155825753) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155825753
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)NCC2(CCN(CC3CC3)CC2)COc2ccccc21
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-23(21)16-4-2-1-3-15(16)22-13-17(12-18-23)7-9-19(10-8-17)11-14-5-6-14;3-2(4,5)1(6)7/h1-4,14,18H,5-13H2;(H,6,7)
InChIKeyICAWSWPGORYTNL-UHFFFAOYSA-N
XLogP2.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361144
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742826
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
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440726
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
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
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
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
(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 155838388
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155825753) is 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)NCC2(CCN(CC3CC3)CC2)COc2ccccc21.
What is the InChIKey of 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is ICAWSWPGORYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c20-23(21)16-4-2-1-3-15(16)22-13-17(12-18-23)7-9-19(10-8-17)11-14-5-6-14;3-2(4,5)1(6)7/h1-4,14,18H,5-13H2;(H,6,7).
What are the key properties of 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).