1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride

C37H32Cl2F10N6O9S4 — CID 157127154

About 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride

1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride (PubChem CID 157127154) has the molecular formula C37H32Cl2F10N6O9S4 and a molecular weight of 1093.85 g/mol. Its IUPAC name is 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride
• PubChem CID: 157127154
• Molecular Formula: C37H32Cl2F10N6O9S4
• Molecular Weight: 1093.85 g/mol
• Exact Mass: 1092.03
• IUPAC Name: 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride
• SMILES: C.CCC(=O)c1cc(Oc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)cc(C(F)(F)F)c1.CN.Cl.Cl.O=C(O)c1cc(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H13F5N2O4S2.C16H8F5N3O5S2.CH5N.CH4.2ClH/c1-2-15(27)10-3-11(19(22,23)24)5-12(4-10)30-16-6-14(21)17(7-13(16)20)32(28,29)8-18-25-9-26-31-18;17-10-5-13(31(27,28)24-15-22-6-23-30-15)11(18)4-12(10)29-9-2-7(14(25)26)1-8(3-9)16(19,20)21;1-2;;;/h3-7,9H,2,8H2,1H3;1-6H,(H,25,26)(H,22,23,24);2H2,1H3;1H4;2*1H
• InChIKey: HDIQSTVONJOXFX-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 230.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.85
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride?

The IUPAC name of 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride (CID 157127154) is 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride.

What is the SMILES notation for 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride?

The canonical SMILES for 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride is C.CCC(=O)c1cc(Oc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)cc(C(F)(F)F)c1.CN.Cl.Cl.O=C(O)c1cc(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride?

The InChIKey is HDIQSTVONJOXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O4S2.C16H8F5N3O5S2.CH5N.CH4.2ClH/c1-2-15(27)10-3-11(19(22,23)24)5-12(4-10)30-16-6-14(21)17(7-13(16)20)32(28,29)8-18-25-9-26-31-18;17-10-5-13(31(27,28)24-15-22-6-23-30-15)11(18)4-12(10)29-9-2-7(14(25)26)1-8(3-9)16(19,20)21;1-2;;;/h3-7,9H,2,8H2,1H3;1-6H,(H,25,26)(H,22,23,24);2H2,1H3;1H4;2*1H.

What are the key properties of 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride?

1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride has a molecular weight of 1093.85 g/mol, XLogP of 10.38, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride is sourced from PubChem (CID 157127154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).