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

C19H22F6N2O5S — CID 139507365

IUPAC(3R)-3-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN([C@@H]1CC2(CCN(C(=O)O)CC2)OC1C(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22F6N2O5S/c1-26(33(30,31)12-5-3-2-4-6-12)13-11-17(7-9-27(10-8-17)16(28)29)32-14(13)15(18(20,21)22)19(23,24)25/h2-6,13-15H,7-11H2,1H3,(H,28,29)/t13-,14?/m1/s1
InChIKeyOKLCKBQCOXZKSW-KWCCSABGSA-N
MW504.45 g/mol
LogP3.72
Rot. Bonds4

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

(3R)-3-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 139507365) has the molecular formula C19H22F6N2O5S and a molecular weight of 504.45 g/mol. Its IUPAC name is (3R)-3-[benzenesulfonyl(methyl)amino]-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-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID139507365
Molecular FormulaC19H22F6N2O5S
Molecular Weight504.45 g/mol
Exact Mass504.12
IUPAC Name(3R)-3-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN([C@@H]1CC2(CCN(C(=O)O)CC2)OC1C(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22F6N2O5S/c1-26(33(30,31)12-5-3-2-4-6-12)13-11-17(7-9-27(10-8-17)16(28)29)32-14(13)15(18(20,21)22)19(23,24)25/h2-6,13-15H,7-11H2,1H3,(H,28,29)/t13-,14?/m1/s1
InChIKeyOKLCKBQCOXZKSW-KWCCSABGSA-N
XLogP3.72
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[benzenesulfonyl(methyl)amino]-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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Related Compounds

US10858373, Example 6
CID 135251265
US10858373, Example 42
CID 135251285
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
Tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 89931857
[(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[benzenesulfonyl(methyl)amino]-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-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 139507365) is (3R)-3-[benzenesulfonyl(methyl)amino]-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-[benzenesulfonyl(methyl)amino]-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-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CN([C@@H]1CC2(CCN(C(=O)O)CC2)OC1C(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is OKLCKBQCOXZKSW-KWCCSABGSA-N. The full InChI is InChI=1S/C19H22F6N2O5S/c1-26(33(30,31)12-5-3-2-4-6-12)13-11-17(7-9-27(10-8-17)16(28)29)32-14(13)15(18(20,21)22)19(23,24)25/h2-6,13-15H,7-11H2,1H3,(H,28,29)/t13-,14?/m1/s1.
What are the key properties of (3R)-3-[benzenesulfonyl(methyl)amino]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[benzenesulfonyl(methyl)amino]-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 504.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[benzenesulfonyl(methyl)amino]-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 139507365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).