5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide

C23H22ClF4N3O6S — CID 155163239

About 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide

5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide (PubChem CID 155163239) has the molecular formula C23H22ClF4N3O6S and a molecular weight of 579.96 g/mol. Its IUPAC name is 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide
• PubChem CID: 155163239
• Molecular Formula: C23H22ClF4N3O6S
• Molecular Weight: 579.96 g/mol
• Exact Mass: 579.09
• IUPAC Name: 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide
• SMILES: Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc(Cl)c3c2OCCC3(O)C(F)(F)F)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C23H22ClF4N3O6S/c1-10-4-6-14(25)16(11(10)2)12(3)18(20-29-30-21(32)37-20)31-38(34,35)15-7-5-13(24)17-19(15)36-9-8-22(17,33)23(26,27)28/h4-7,12,18,31,33H,8-9H2,1-3H3,(H,30,32)
• InChIKey: RSZPVZDQGPEVGH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.96
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide?

The IUPAC name of 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide (CID 155163239) is 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide.

What is the SMILES notation for 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide?

The canonical SMILES for 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide is Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc(Cl)c3c2OCCC3(O)C(F)(F)F)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide?

The InChIKey is RSZPVZDQGPEVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O6S/c1-10-4-6-14(25)16(11(10)2)12(3)18(20-29-30-21(32)37-20)31-38(34,35)15-7-5-13(24)17-19(15)36-9-8-22(17,33)23(26,27)28/h4-7,12,18,31,33H,8-9H2,1-3H3,(H,30,32).

What are the key properties of 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide?

5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide has a molecular weight of 579.96 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide is sourced from PubChem (CID 155163239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).