N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide

C23H16F7N3O4S — CID 20806542

About N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide

N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 20806542) has the molecular formula C23H16F7N3O4S and a molecular weight of 563.45 g/mol. Its IUPAC name is N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 20806542
• Molecular Formula: C23H16F7N3O4S
• Molecular Weight: 563.45 g/mol
• Exact Mass: 563.07
• IUPAC Name: N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C23H16F7N3O4S/c1-10-2-7-13(16(25)15(10)24)32-23(35)33-38(36,37)12-5-3-11(4-6-12)8-9-31-22(34)14-17(26)19(28)21(30)20(29)18(14)27/h2-7H,8-9H2,1H3,(H,31,34)(H2,32,33,35)
• InChIKey: BAFBGSSPRJOUSY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide (CID 20806542) is N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide.

What is the SMILES notation for N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?

The canonical SMILES for N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide is Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?

The InChIKey is BAFBGSSPRJOUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N3O4S/c1-10-2-7-13(16(25)15(10)24)32-23(35)33-38(36,37)12-5-3-11(4-6-12)8-9-31-22(34)14-17(26)19(28)21(30)20(29)18(14)27/h2-7H,8-9H2,1H3,(H,31,34)(H2,32,33,35).

What are the key properties of N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?

N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 563.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 20806542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).