4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide

C23H27ClFN3O6S — CID 138520540

About 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide

4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide (PubChem CID 138520540) has the molecular formula C23H27ClFN3O6S and a molecular weight of 528.00 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide
• PubChem CID: 138520540
• Molecular Formula: C23H27ClFN3O6S
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.13
• IUPAC Name: 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide
• SMILES: CCc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc(Cl)c(C(C)O)c2OC)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C23H27ClFN3O6S/c1-6-14-7-9-16(25)18(11(14)2)12(3)20(22-26-27-23(30)34-22)28-35(31,32)17-10-8-15(24)19(13(4)29)21(17)33-5/h7-10,12-13,20,28-29H,6H2,1-5H3,(H,27,30)
• InChIKey: FNVIVBYDGCJTOJ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide (CID 138520540) is 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide is CCc1ccc(F)c(C(C)C(NS(=O)(=O)c2ccc(Cl)c(C(C)O)c2OC)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide?

The InChIKey is FNVIVBYDGCJTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O6S/c1-6-14-7-9-16(25)18(11(14)2)12(3)20(22-26-27-23(30)34-22)28-35(31,32)17-10-8-15(24)19(13(4)29)21(17)33-5/h7-10,12-13,20,28-29H,6H2,1-5H3,(H,27,30).

What are the key properties of 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide?

4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide has a molecular weight of 528.00 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138520540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).