(3R,4aS,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

C23H24F5NO4S2 — CID 11562872

IUPAC(3R,4aS,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
SMILESCC[C@@H]1C[C@H]2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2NS1(=O)=O
InChIInChI=1S/C23H24F5NO4S2/c1-2-17-11-14-13-22(10-9-21(14)29-35(17,32)33,19-12-16(24)5-8-20(19)25)34(30,31)18-6-3-15(4-7-18)23(26,27)28/h3-8,12,14,17,21,29H,2,9-11,13H2,1H3/t14-,17+,21+,22-/m0/s1
InChIKeyBREWZLJQMNKBQS-RBLYABSFSA-N
MW537.57 g/mol
LogP4.92
Rot. Bonds4

About (3R,4aS,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

(3R,4aS,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 (PubChem CID 11562872) has the molecular formula C23H24F5NO4S2 and a molecular weight of 537.57 g/mol. Its IUPAC name is (3R,4aS,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.

Molecular Properties

Compound Name(3R,4aS,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
PubChem CID11562872
Molecular FormulaC23H24F5NO4S2
Molecular Weight537.57 g/mol
Exact Mass537.11
IUPAC Name(3R,4aS,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
SMILESCC[C@@H]1C[C@H]2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2NS1(=O)=O
InChIInChI=1S/C23H24F5NO4S2/c1-2-17-11-14-13-22(10-9-21(14)29-35(17,32)33,19-12-16(24)5-8-20(19)25)34(30,31)18-6-3-15(4-7-18)23(26,27)28/h3-8,12,14,17,21,29H,2,9-11,13H2,1H3/t14-,17+,21+,22-/m0/s1
InChIKeyBREWZLJQMNKBQS-RBLYABSFSA-N
XLogP4.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4aS,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,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?
The IUPAC name of (3R,4aS,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 11562872) is (3R,4aS,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.
What is the SMILES notation for (3R,4aS,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?
The canonical SMILES for (3R,4aS,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 is CC[C@@H]1C[C@H]2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2NS1(=O)=O.
What is the InChIKey of (3R,4aS,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?
The InChIKey is BREWZLJQMNKBQS-RBLYABSFSA-N. The full InChI is InChI=1S/C23H24F5NO4S2/c1-2-17-11-14-13-22(10-9-21(14)29-35(17,32)33,19-12-16(24)5-8-20(19)25)34(30,31)18-6-3-15(4-7-18)23(26,27)28/h3-8,12,14,17,21,29H,2,9-11,13H2,1H3/t14-,17+,21+,22-/m0/s1.
What are the key properties of (3R,4aS,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?
(3R,4aS,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 has a molecular weight of 537.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,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 is sourced from PubChem (CID 11562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).