4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide

C28H29ClFN3O6S — CID 167519228

About 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide

4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide (PubChem CID 167519228) has the molecular formula C28H29ClFN3O6S and a molecular weight of 590.07 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide
• PubChem CID: 167519228
• Molecular Formula: C28H29ClFN3O6S
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.14
• IUPAC Name: 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide
• SMILES: Cc1ccc(F)c(C(C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2C(CO)OCc2ccccc2)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C28H29ClFN3O6S/c1-16-9-11-22(30)25(17(16)2)18(3)26(27-31-32-28(35)39-27)33-40(36,37)24-12-10-20(29)13-21(24)23(14-34)38-15-19-7-5-4-6-8-19/h4-13,18,23,26,33-34H,14-15H2,1-3H3,(H,32,35)/t18?,23?,26-/m0/s1
• InChIKey: PNROZCJJHPNHPY-RFWNFUFJSA-N
• XLogP: 4.85
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide (CID 167519228) is 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide is Cc1ccc(F)c(C(C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2C(CO)OCc2ccccc2)c2n[nH]c(=O)o2)c1C.

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

The InChIKey is PNROZCJJHPNHPY-RFWNFUFJSA-N. The full InChI is InChI=1S/C28H29ClFN3O6S/c1-16-9-11-22(30)25(17(16)2)18(3)26(27-31-32-28(35)39-27)33-40(36,37)24-12-10-20(29)13-21(24)23(14-34)38-15-19-7-5-4-6-8-19/h4-13,18,23,26,33-34H,14-15H2,1-3H3,(H,32,35)/t18?,23?,26-/m0/s1.

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

4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide has a molecular weight of 590.07 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide is sourced from PubChem (CID 167519228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).