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

C36H30ClF2N3O5S — CID 133237884

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

N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide (PubChem CID 133237884) has the molecular formula C36H30ClF2N3O5S and a molecular weight of 690.17 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide
• PubChem CID: 133237884
• Molecular Formula: C36H30ClF2N3O5S
• Molecular Weight: 690.17 g/mol
• Exact Mass: 689.16
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide
• SMILES: O=C(NCc1ccccc1Cl)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H30ClF2N3O5S/c37-33-9-5-4-8-27(33)22-40-36(44)35(26-6-2-1-3-7-26)42(23-25-10-12-28(38)13-11-25)34(43)24-47-31-18-20-32(21-19-31)48(45,46)41-30-16-14-29(39)15-17-30/h1-21,35,41H,22-24H2,(H,40,44)
• InChIKey: FVCSBTFNCLCAMA-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.17
LogP ≤ 5	6.88
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]-2-phenylacetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide (CID 133237884) is N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide is O=C(NCc1ccccc1Cl)C(c1ccccc1)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]-2-phenylacetamide?

The InChIKey is FVCSBTFNCLCAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF2N3O5S/c37-33-9-5-4-8-27(33)22-40-36(44)35(26-6-2-1-3-7-26)42(23-25-10-12-28(38)13-11-25)34(43)24-47-31-18-20-32(21-19-31)48(45,46)41-30-16-14-29(39)15-17-30/h1-21,35,41H,22-24H2,(H,40,44).

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

N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenylacetamide has a molecular weight of 690.17 g/mol, XLogP of 6.88, 13 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]-2-phenylacetamide is sourced from PubChem (CID 133237884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).