N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide

C36H29Cl2F2N3O5S — CID 133237886

About N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide

N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide (PubChem CID 133237886) has the molecular formula C36H29Cl2F2N3O5S and a molecular weight of 724.61 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide
• PubChem CID: 133237886
• Molecular Formula: C36H29Cl2F2N3O5S
• Molecular Weight: 724.61 g/mol
• Exact Mass: 723.12
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H29Cl2F2N3O5S/c37-27-9-8-26(33(38)20-27)21-41-36(45)35(25-4-2-1-3-5-25)43(22-24-6-10-28(39)11-7-24)34(44)23-48-31-16-18-32(19-17-31)49(46,47)42-30-14-12-29(40)13-15-30/h1-20,35,42H,21-23H2,(H,41,45)
• InChIKey: GGRKZFWECRYBGN-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.61
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide (CID 133237886) is N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide is O=C(NCc1ccc(Cl)cc1Cl)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide?

The InChIKey is GGRKZFWECRYBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2F2N3O5S/c37-27-9-8-26(33(38)20-27)21-41-36(45)35(25-4-2-1-3-5-25)43(22-24-6-10-28(39)11-7-24)34(44)23-48-31-16-18-32(19-17-31)49(46,47)42-30-14-12-29(40)13-15-30/h1-20,35,42H,21-23H2,(H,41,45).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide?

N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide has a molecular weight of 724.61 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).