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

C19H19FN6O4S — CID 138520556

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

N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide (PubChem CID 138520556) has the molecular formula C19H19FN6O4S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
• PubChem CID: 138520556
• Molecular Formula: C19H19FN6O4S
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
• SMILES: Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc3n[nH]nc3c2)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C19H19FN6O4S/c1-9-4-6-13(20)16(10(9)2)11(3)17(18-23-24-19(27)30-18)25-31(28,29)12-5-7-14-15(8-12)22-26-21-14/h4-8,11,17,25H,1-3H3,(H,24,27)(H,21,22,26)
• InChIKey: DODQTGYXEIDGOV-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide (CID 138520556) is N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide.

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

The canonical SMILES for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide is Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc3n[nH]nc3c2)c2n[nH]c(=O)o2)c1C.

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

The InChIKey is DODQTGYXEIDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O4S/c1-9-4-6-13(20)16(10(9)2)11(3)17(18-23-24-19(27)30-18)25-31(28,29)12-5-7-14-15(8-12)22-26-21-14/h4-8,11,17,25H,1-3H3,(H,24,27)(H,21,22,26).

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

N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide has a molecular weight of 446.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide is sourced from PubChem (CID 138520556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).