N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide

C37H32ClF2N3O5S — CID 133214815

About N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide

N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide (PubChem CID 133214815) has the molecular formula C37H32ClF2N3O5S and a molecular weight of 704.20 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133214815
• Molecular Formula: C37H32ClF2N3O5S
• Molecular Weight: 704.20 g/mol
• Exact Mass: 703.17
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(NCc1ccccc1Cl)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H32ClF2N3O5S/c38-34-9-5-4-8-28(34)23-41-37(45)35(22-26-6-2-1-3-7-26)43(24-27-10-12-29(39)13-11-27)36(44)25-48-32-18-20-33(21-19-32)49(46,47)42-31-16-14-30(40)15-17-31/h1-21,35,42H,22-25H2,(H,41,45)
• InChIKey: OJPVNRVTAYLQCW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide (CID 133214815) is N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide is O=C(NCc1ccccc1Cl)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide?

The InChIKey is OJPVNRVTAYLQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF2N3O5S/c38-34-9-5-4-8-28(34)23-41-37(45)35(22-26-6-2-1-3-7-26)43(24-27-10-12-29(39)13-11-27)36(44)25-48-32-18-20-33(21-19-32)49(46,47)42-31-16-14-30(40)15-17-31/h1-21,35,42H,22-25H2,(H,41,45).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide?

N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide has a molecular weight of 704.20 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133214815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).