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

C24H26F5NO4S2 — CID 11364878

IUPAC6-(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
SMILESCC(C)C1CC2CC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC2NS1(=O)=O
InChIInChI=1S/C24H26F5NO4S2/c1-14(2)22-11-15-13-23(10-9-21(15)30-36(22,33)34,19-12-17(25)5-8-20(19)26)35(31,32)18-6-3-16(4-7-18)24(27,28)29/h3-8,12,14-15,21-22,30H,9-11,13H2,1-2H3
InChIKeyOKLZUGOXGGFIGL-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.17
Rot. Bonds4

About 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

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 (PubChem CID 11364878) has the molecular formula C24H26F5NO4S2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID11364878
Molecular FormulaC24H26F5NO4S2
Molecular Weight551.60 g/mol
Exact Mass551.12
IUPAC Name6-(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
SMILESCC(C)C1CC2CC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC2NS1(=O)=O
InChIInChI=1S/C24H26F5NO4S2/c1-14(2)22-11-15-13-23(10-9-21(15)30-36(22,33)34,19-12-17(25)5-8-20(19)26)35(31,32)18-6-3-16(4-7-18)24(27,28)29/h3-8,12,14-15,21-22,30H,9-11,13H2,1-2H3
InChIKeyOKLZUGOXGGFIGL-UHFFFAOYSA-N
XLogP5.17
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1CC2CC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC2NS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is OKLZUGOXGGFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5NO4S2/c1-14(2)22-11-15-13-23(10-9-21(15)30-36(22,33)34,19-12-17(25)5-8-20(19)26)35(31,32)18-6-3-16(4-7-18)24(27,28)29/h3-8,12,14-15,21-22,30H,9-11,13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 551.60 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11364878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).