2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide

C20H15Cl2N5O5S — CID 39059704

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide (PubChem CID 39059704) has the molecular formula C20H15Cl2N5O5S and a molecular weight of 508.34 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 39059704
• Molecular Formula: C20H15Cl2N5O5S
• Molecular Weight: 508.34 g/mol
• Exact Mass: 507.02
• IUPAC Name: 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide
• SMILES: O=C(CN1CC(=O)Oc2ccc(Cl)cc21)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C20H15Cl2N5O5S/c21-12-1-6-16-15(9-12)27(11-20(29)32-16)10-19(28)23-13-2-4-14(5-3-13)33(30,31)26-18-8-7-17(22)24-25-18/h1-9H,10-11H2,(H,23,28)(H,25,26)
• InChIKey: ABTBZKVCZADVER-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide (CID 39059704) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide is O=C(CN1CC(=O)Oc2ccc(Cl)cc21)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is ABTBZKVCZADVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O5S/c21-12-1-6-16-15(9-12)27(11-20(29)32-16)10-19(28)23-13-2-4-14(5-3-13)33(30,31)26-18-8-7-17(22)24-25-18/h1-9H,10-11H2,(H,23,28)(H,25,26).

What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide?

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 508.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 39059704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).