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

C22H22ClF2N3O6S — CID 138520274

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

N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide (PubChem CID 138520274) has the molecular formula C22H22ClF2N3O6S and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
• PubChem CID: 138520274
• Molecular Formula: C22H22ClF2N3O6S
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.09
• IUPAC Name: N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
• SMILES: Cc1c(Cl)ccc(F)c1C(C)C(NS(=O)(=O)c1ccc(F)c2c1OCCC2(C)O)c1n[nH]c(=O)o1
• InChI: InChI=1S/C22H22ClF2N3O6S/c1-10-12(23)4-5-13(24)16(10)11(2)18(20-26-27-21(29)34-20)28-35(31,32)15-7-6-14(25)17-19(15)33-9-8-22(17,3)30/h4-7,11,18,28,30H,8-9H2,1-3H3,(H,27,29)
• InChIKey: MJUQLGDPJKYTLP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide (CID 138520274) is N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide.

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

The canonical SMILES for N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide is Cc1c(Cl)ccc(F)c1C(C)C(NS(=O)(=O)c1ccc(F)c2c1OCCC2(C)O)c1n[nH]c(=O)o1.

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

The InChIKey is MJUQLGDPJKYTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O6S/c1-10-12(23)4-5-13(24)16(10)11(2)18(20-26-27-21(29)34-20)28-35(31,32)15-7-6-14(25)17-19(15)33-9-8-22(17,3)30/h4-7,11,18,28,30H,8-9H2,1-3H3,(H,27,29).

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

N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide has a molecular weight of 529.95 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide is sourced from PubChem (CID 138520274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).