[benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate

C16H19F3N2O5S — CID 166758427

IUPAC[benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON([C@H]1COC2(CCNCC2)C1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)14(22)26-21(27(23,24)13-4-2-1-3-5-13)12-10-15(25-11-12)6-8-20-9-7-15/h1-5,12,20H,6-11H2/t12-/m1/s1
InChIKeyLCSQPLXBJFHGMC-GFCCVEGCSA-N
MW408.40 g/mol
LogP1.61
Rot. Bonds4

About [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate

[benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 166758427) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate
PubChem CID166758427
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name[benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON([C@H]1COC2(CCNCC2)C1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)14(22)26-21(27(23,24)13-4-2-1-3-5-13)12-10-15(25-11-12)6-8-20-9-7-15/h1-5,12,20H,6-11H2/t12-/m1/s1
InChIKeyLCSQPLXBJFHGMC-GFCCVEGCSA-N
XLogP1.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
US10858373, Example 34
CID 135238386
Carbamate derivative 9
CID 126502770
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3S)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502734
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502772
3-fluoro-N-methyl-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide
CID 126505667
4-fluoro-N-methyl-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide
CID 126506592
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 142403205
(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 156529371

Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate (CID 166758427) is [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate is O=C(ON([C@H]1COC2(CCNCC2)C1)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is LCSQPLXBJFHGMC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c17-16(18,19)14(22)26-21(27(23,24)13-4-2-1-3-5-13)12-10-15(25-11-12)6-8-20-9-7-15/h1-5,12,20H,6-11H2/t12-/m1/s1.
What are the key properties of [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate?
[benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 408.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166758427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).