N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide

C23H20ClN3O5S — CID 40889319

About N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide

N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide (PubChem CID 40889319) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
• PubChem CID: 40889319
• Molecular Formula: C23H20ClN3O5S
• Molecular Weight: 485.95 g/mol
• Exact Mass: 485.08
• IUPAC Name: N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1
• InChI: InChI=1S/C23H20ClN3O5S/c1-13(2)22(28)25-15-4-7-17(8-5-15)33(30,31)27-16-6-10-20-18(12-16)23(29)26-19-11-14(24)3-9-21(19)32-20/h3-13,27H,1-2H3,(H,25,28)(H,26,29)
• InChIKey: SPHCYNJTXDBMFM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.95
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide (CID 40889319) is N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1.

What is the InChIKey of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide?

The InChIKey is SPHCYNJTXDBMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-13(2)22(28)25-15-4-7-17(8-5-15)33(30,31)27-16-6-10-20-18(12-16)23(29)26-19-11-14(24)3-9-21(19)32-20/h3-13,27H,1-2H3,(H,25,28)(H,26,29).

What are the key properties of N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide?

N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide has a molecular weight of 485.95 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 40889319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).