(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C18H20F6N2O5S — CID 156529371

IUPAC(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)C(C(C(F)(F)F)C(F)(F)F)O2
InChIInChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)13-12(25-32(29,30)11-4-2-1-3-5-11)10-16(31-13)6-8-26(9-7-16)15(27)28/h1-5,12-14,25H,6-10H2,(H,27,28)/t12-,13?/m1/s1
InChIKeyVOWUKMUUQPHKMP-PZORYLMUSA-N
MW490.42 g/mol
LogP3.38
Rot. Bonds4

About (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 156529371) has the molecular formula C18H20F6N2O5S and a molecular weight of 490.42 g/mol. Its IUPAC name is (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID156529371
Molecular FormulaC18H20F6N2O5S
Molecular Weight490.42 g/mol
Exact Mass490.10
IUPAC Name(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)C(C(C(F)(F)F)C(F)(F)F)O2
InChIInChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)13-12(25-32(29,30)11-4-2-1-3-5-11)10-16(31-13)6-8-26(9-7-16)15(27)28/h1-5,12-14,25H,6-10H2,(H,27,28)/t12-,13?/m1/s1
InChIKeyVOWUKMUUQPHKMP-PZORYLMUSA-N
XLogP3.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

US10858373, Example 6
CID 135251265
US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
Carbamate derivative 9
CID 126502770
Carbamate derivative 15
CID 126502896
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 168324517
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-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502693
[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502702
[(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] (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502756

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (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) is (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)C(C(C(F)(F)F)C(F)(F)F)O2.
What is the InChIKey of (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is VOWUKMUUQPHKMP-PZORYLMUSA-N. The full InChI is InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)13-12(25-32(29,30)11-4-2-1-3-5-11)10-16(31-13)6-8-26(9-7-16)15(27)28/h1-5,12-14,25H,6-10H2,(H,27,28)/t12-,13?/m1/s1.
What are the key properties of (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 490.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzenesulfonamido)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 156529371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).