2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide

C23H24F2N4O5S — CID 138520543

About 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide

2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide (PubChem CID 138520543) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide
• PubChem CID: 138520543
• Molecular Formula: C23H24F2N4O5S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide
• SMILES: Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2cc(C(C)(C)O)c(F)cc2C#N)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C23H24F2N4O5S/c1-11-6-7-16(24)19(12(11)2)13(3)20(21-27-28-22(30)34-21)29-35(32,33)18-9-15(23(4,5)31)17(25)8-14(18)10-26/h6-9,13,20,29,31H,1-5H3,(H,28,30)
• InChIKey: QQMUBUGQLGHKRQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 149.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide?

The IUPAC name of 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide (CID 138520543) is 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide.

What is the SMILES notation for 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide?

The canonical SMILES for 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide is Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2cc(C(C)(C)O)c(F)cc2C#N)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide?

The InChIKey is QQMUBUGQLGHKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-11-6-7-16(24)19(12(11)2)13(3)20(21-27-28-22(30)34-21)29-35(32,33)18-9-15(23(4,5)31)17(25)8-14(18)10-26/h6-9,13,20,29,31H,1-5H3,(H,28,30).

What are the key properties of 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide?

2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 506.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 138520543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).