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

C22H22Cl2FN3O6S — CID 138520294

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

5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide (PubChem CID 138520294) has the molecular formula C22H22Cl2FN3O6S and a molecular weight of 546.40 g/mol. Its IUPAC name is 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
• PubChem CID: 138520294
• Molecular Formula: C22H22Cl2FN3O6S
• Molecular Weight: 546.40 g/mol
• Exact Mass: 545.06
• IUPAC Name: 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
• SMILES: Cc1c(Cl)ccc(F)c1[C@@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)c2c1OCCC2(C)O)c1n[nH]c(=O)o1
• InChI: InChI=1S/C22H22Cl2FN3O6S/c1-10-12(23)4-6-14(25)16(10)11(2)18(20-26-27-21(29)34-20)28-35(31,32)15-7-5-13(24)17-19(15)33-9-8-22(17,3)30/h4-7,11,18,28,30H,8-9H2,1-3H3,(H,27,29)/t11-,18+,22?/m1/s1
• InChIKey: RIJICWHWOASZHK-BDQNRJTFSA-N
• XLogP: 3.93
• 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	546.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide (CID 138520294) is 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide.

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

The canonical SMILES for 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide is Cc1c(Cl)ccc(F)c1[C@@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)c2c1OCCC2(C)O)c1n[nH]c(=O)o1.

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

The InChIKey is RIJICWHWOASZHK-BDQNRJTFSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O6S/c1-10-12(23)4-6-14(25)16(10)11(2)18(20-26-27-21(29)34-20)28-35(31,32)15-7-5-13(24)17-19(15)33-9-8-22(17,3)30/h4-7,11,18,28,30H,8-9H2,1-3H3,(H,27,29)/t11-,18+,22?/m1/s1.

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

5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide has a molecular weight of 546.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide is sourced from PubChem (CID 138520294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).