2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H32BrN3O4S — CID 132633200

About 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132633200) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132633200
• Molecular Formula: C28H32BrN3O4S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.13
• IUPAC Name: 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
• InChI: InChI=1S/C28H32BrN3O4S/c1-3-18-30-28(34)26(19-22-10-6-4-7-11-22)31(20-23-12-8-5-9-13-23)27(33)21-32(37(2,35)36)25-16-14-24(29)15-17-25/h4-17,26H,3,18-21H2,1-2H3,(H,30,34)
• InChIKey: JDPUAIIVRMCRDF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132633200) is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.

What is the InChIKey of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is JDPUAIIVRMCRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-3-18-30-28(34)26(19-22-10-6-4-7-11-22)31(20-23-12-8-5-9-13-23)27(33)21-32(37(2,35)36)25-16-14-24(29)15-17-25/h4-17,26H,3,18-21H2,1-2H3,(H,30,34).

What are the key properties of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132633200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).