(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 134939292

IUPAC(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
SMILESCCC1CC2C[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+/m1/s1
InChIKeyBREWZLJQMNKBQS-GXSPOOHCSA-N
MW537.57 g/mol
LogP4.92
Rot. Bonds4

About (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

(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 134939292) has the molecular formula C23H24F5NO4S2 and a molecular weight of 537.57 g/mol. Its IUPAC name is (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(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 CID134939292
Molecular FormulaC23H24F5NO4S2
Molecular Weight537.57 g/mol
Exact Mass537.11
IUPAC Name(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
SMILESCCC1CC2C[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+/m1/s1
InChIKeyBREWZLJQMNKBQS-GXSPOOHCSA-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 (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 (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 (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) is (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 (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 (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 CCC1CC2C[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2NS1(=O)=O.
What is the InChIKey of (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-GXSPOOHCSA-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+/m1/s1.
What are the key properties of (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?
(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 (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 134939292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).