2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

C36H32ClFN4O5S — CID 133214313

About 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 133214313) has the molecular formula C36H32ClFN4O5S and a molecular weight of 687.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 133214313
• Molecular Formula: C36H32ClFN4O5S
• Molecular Weight: 687.19 g/mol
• Exact Mass: 686.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• SMILES: O=C(NCc1ccncc1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H32ClFN4O5S/c37-29-8-6-28(7-9-29)24-42(34(22-26-4-2-1-3-5-26)36(44)40-23-27-18-20-39-21-19-27)35(43)25-47-32-14-16-33(17-15-32)48(45,46)41-31-12-10-30(38)11-13-31/h1-21,34,41H,22-25H2,(H,40,44)
• InChIKey: BWZQRECMMUMNEJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.19
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide (CID 133214313) is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide is O=C(NCc1ccncc1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.

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

The InChIKey is BWZQRECMMUMNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClFN4O5S/c37-29-8-6-28(7-9-29)24-42(34(22-26-4-2-1-3-5-26)36(44)40-23-27-18-20-39-21-19-27)35(43)25-47-32-14-16-33(17-15-32)48(45,46)41-31-12-10-30(38)11-13-31/h1-21,34,41H,22-25H2,(H,40,44).

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

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 687.19 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 133214313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).