[5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate

C25H27ClFN3O7S — CID 138520250

About [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate

[5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate (PubChem CID 138520250) has the molecular formula C25H27ClFN3O7S and a molecular weight of 568.02 g/mol. Its IUPAC name is [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

• Compound Name: [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate
• PubChem CID: 138520250
• Molecular Formula: C25H27ClFN3O7S
• Molecular Weight: 568.02 g/mol
• Exact Mass: 567.12
• IUPAC Name: [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate
• SMILES: CC(=O)OC1(C)CCOc2c(S(=O)(=O)NC(c3n[nH]c(=O)o3)C(C)c3c(F)ccc(C)c3C)ccc(Cl)c21
• InChI: InChI=1S/C25H27ClFN3O7S/c1-12-6-8-17(27)19(13(12)2)14(3)21(23-28-29-24(32)36-23)30-38(33,34)18-9-7-16(26)20-22(18)35-11-10-25(20,5)37-15(4)31/h6-9,14,21,30H,10-11H2,1-5H3,(H,29,32)
• InChIKey: ODRXKRITNIHJDG-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 140.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.02
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate?

The IUPAC name of [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate (CID 138520250) is [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate.

What is the SMILES notation for [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate?

The canonical SMILES for [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate is CC(=O)OC1(C)CCOc2c(S(=O)(=O)NC(c3n[nH]c(=O)o3)C(C)c3c(F)ccc(C)c3C)ccc(Cl)c21.

What is the InChIKey of [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate?

The InChIKey is ODRXKRITNIHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O7S/c1-12-6-8-17(27)19(13(12)2)14(3)21(23-28-29-24(32)36-23)30-38(33,34)18-9-7-16(26)20-22(18)35-11-10-25(20,5)37-15(4)31/h6-9,14,21,30H,10-11H2,1-5H3,(H,29,32).

What are the key properties of [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate?

[5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 568.02 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 138520250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).