4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide

C23H20ClN3O6S — CID 50764424

About 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide

4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 50764424) has the molecular formula C23H20ClN3O6S and a molecular weight of 501.95 g/mol. Its IUPAC name is 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• PubChem CID: 50764424
• Molecular Formula: C23H20ClN3O6S
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.08
• IUPAC Name: 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• SMILES: CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C23H20ClN3O6S/c1-3-34(30,31)18-8-9-20(19(12-18)26-23(29)15-4-6-16(24)7-5-15)32-13-17-11-22(28)27-21(25-17)10-14(2)33-27/h4-12H,3,13H2,1-2H3,(H,26,29)
• InChIKey: IZHHVWNUUJSLEX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The IUPAC name of 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 50764424) is 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The canonical SMILES for 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The InChIKey is IZHHVWNUUJSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O6S/c1-3-34(30,31)18-8-9-20(19(12-18)26-23(29)15-4-6-16(24)7-5-15)32-13-17-11-22(28)27-21(25-17)10-14(2)33-27/h4-12H,3,13H2,1-2H3,(H,26,29).

What are the key properties of 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 501.95 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 50764424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).