4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide

C25H24ClFN4O6S — CID 138520704

About 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide

4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide (PubChem CID 138520704) has the molecular formula C25H24ClFN4O6S and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
• PubChem CID: 138520704
• Molecular Formula: C25H24ClFN4O6S
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.11
• IUPAC Name: 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
• SMILES: COc1ccc(-c2ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c3ccc(Cl)cc3OC)c3n[nH]c(=O)o3)c2C)cn1
• InChI: InChI=1S/C25H24ClFN4O6S/c1-13-17(15-5-10-21(36-4)28-12-15)7-8-18(27)22(13)14(2)23(24-29-30-25(32)37-24)31-38(33,34)20-9-6-16(26)11-19(20)35-3/h5-12,14,23,31H,1-4H3,(H,30,32)/t14-,23+/m1/s1
• InChIKey: WURKJQRQSUUODC-FATZIPQQSA-N
• XLogP: 4.37
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide (CID 138520704) is 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c3ccc(Cl)cc3OC)c3n[nH]c(=O)o3)c2C)cn1.

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

The InChIKey is WURKJQRQSUUODC-FATZIPQQSA-N. The full InChI is InChI=1S/C25H24ClFN4O6S/c1-13-17(15-5-10-21(36-4)28-12-15)7-8-18(27)22(13)14(2)23(24-29-30-25(32)37-24)31-38(33,34)20-9-6-16(26)11-19(20)35-3/h5-12,14,23,31H,1-4H3,(H,30,32)/t14-,23+/m1/s1.

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

4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide has a molecular weight of 563.01 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138520704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).