2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide

C25H26F5NO5S2 — CID 46891343

IUPAC2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide
SMILESO=S1(=O)CCCCN1C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C25H26F5NO5S2/c26-20-9-10-21(27)23-22(20)24(38(34,35)18-7-5-17(6-8-18)25(28,29)30)11-3-4-16(19(24)15-36-23)14-31-12-1-2-13-37(31,32)33/h5-10,16,19H,1-4,11-15H2/t16-,19-,24-/m0/s1
InChIKeySXXLRVACCAOMBW-UXSWERMXSA-N
MW579.61 g/mol
LogP4.89
Rot. Bonds4

About 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide

2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide (PubChem CID 46891343) has the molecular formula C25H26F5NO5S2 and a molecular weight of 579.61 g/mol. Its IUPAC name is 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide
PubChem CID46891343
Molecular FormulaC25H26F5NO5S2
Molecular Weight579.61 g/mol
Exact Mass579.12
IUPAC Name2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide
SMILESO=S1(=O)CCCCN1C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C25H26F5NO5S2/c26-20-9-10-21(27)23-22(20)24(38(34,35)18-7-5-17(6-8-18)25(28,29)30)11-3-4-16(19(24)15-36-23)14-31-12-1-2-13-37(31,32)33/h5-10,16,19H,1-4,11-15H2/t16-,19-,24-/m0/s1
InChIKeySXXLRVACCAOMBW-UXSWERMXSA-N
XLogP4.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide?
The IUPAC name of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide (CID 46891343) is 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide?
The canonical SMILES for 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide is O=S1(=O)CCCCN1C[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide?
The InChIKey is SXXLRVACCAOMBW-UXSWERMXSA-N. The full InChI is InChI=1S/C25H26F5NO5S2/c26-20-9-10-21(27)23-22(20)24(38(34,35)18-7-5-17(6-8-18)25(28,29)30)11-3-4-16(19(24)15-36-23)14-31-12-1-2-13-37(31,32)33/h5-10,16,19H,1-4,11-15H2/t16-,19-,24-/m0/s1.
What are the key properties of 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide?
2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide has a molecular weight of 579.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 46891343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).