(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide

C21H20F5NO4S2 — CID 59676649

IUPAC(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
SMILESO=S1(=O)CC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H]2N1
InChIInChI=1S/C21H20F5NO4S2/c22-15-3-6-18(23)17(11-15)20(9-7-19-13(12-20)8-10-32(28,29)27-19)33(30,31)16-4-1-14(2-5-16)21(24,25)26/h1-6,11,13,19,27H,7-10,12H2/t13-,19+,20-/m1/s1
InChIKeyKWYRRNGLZHLXAW-CAYVGHNUSA-N
MW509.52 g/mol
LogP4.14
Rot. Bonds3

About (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide

(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide (PubChem CID 59676649) has the molecular formula C21H20F5NO4S2 and a molecular weight of 509.52 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
PubChem CID59676649
Molecular FormulaC21H20F5NO4S2
Molecular Weight509.52 g/mol
Exact Mass509.08
IUPAC Name(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
SMILESO=S1(=O)CC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H]2N1
InChIInChI=1S/C21H20F5NO4S2/c22-15-3-6-18(23)17(11-15)20(9-7-19-13(12-20)8-10-32(28,29)27-19)33(30,31)16-4-1-14(2-5-16)21(24,25)26/h1-6,11,13,19,27H,7-10,12H2/t13-,19+,20-/m1/s1
InChIKeyKWYRRNGLZHLXAW-CAYVGHNUSA-N
XLogP4.14
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide with MolForge

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Related Compounds

(3R,4aS,6S,8aR)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-3-ethyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
CID 11990042
(4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-difluoro-phenyl)-3-propyl-octahydro-benzo[c][1,2]thiazine 2,2-dioxide
CID 44411650
(4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-difluoro-phenyl)-3-methyl-octahydro-benzo[c][1,2]thiazine 2,2-dioxide
CID 44411691
(4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-difluoro-phenyl)-3-ethyl-octahydro-benzo[c][1,2]thiazine 2,2-dioxide
CID 44411692
1,1,1-trifluoro-N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]methanesulfonamide
CID 46890263
(4aS,6R,8aS)-6-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)-1,3,4,4a,5,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide
CID 44412297
(4aalpha,8aalpha)-3alpha-Ethyl-6alpha-(2,5-difluorophenyl)-6-[[4-(trifluoromethyl)phenyl]sulfonyl]octahydro-1H-2,1-benzothiazine 2,2-dioxide
CID 11562872
(6S,8aR)-6-(2,5-difluorophenyl)-3-ethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
CID 134939292
N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide
CID 134939322
6-(2,5-Difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
CID 9806327
(3R,4aR,6R,8aS)-6-(2,5-difluorophenyl)-3-ethyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
CID 11330113
6-(2,5-Difluorophenyl)-3-propan-2-yl-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
CID 11364878

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The IUPAC name of (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide (CID 59676649) is (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide.
What is the SMILES notation for (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The canonical SMILES for (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide is O=S1(=O)CC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H]2N1.
What is the InChIKey of (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The InChIKey is KWYRRNGLZHLXAW-CAYVGHNUSA-N. The full InChI is InChI=1S/C21H20F5NO4S2/c22-15-3-6-18(23)17(11-15)20(9-7-19-13(12-20)8-10-32(28,29)27-19)33(30,31)16-4-1-14(2-5-16)21(24,25)26/h1-6,11,13,19,27H,7-10,12H2/t13-,19+,20-/m1/s1.
What are the key properties of (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide has a molecular weight of 509.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide is sourced from PubChem (CID 59676649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).