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

C37H35FN4O6S — CID 133236284

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

2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 133236284) has the molecular formula C37H35FN4O6S and a molecular weight of 682.77 g/mol. Its IUPAC name is 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 133236284
• Molecular Formula: C37H35FN4O6S
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.23
• IUPAC Name: 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(Cc2ccccc2)C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C37H35FN4O6S/c1-47-32-15-9-28(10-16-32)25-42(35(22-27-6-3-2-4-7-27)37(44)40-24-29-8-5-21-39-23-29)36(43)26-48-33-17-19-34(20-18-33)49(45,46)41-31-13-11-30(38)12-14-31/h2-21,23,35,41H,22,24-26H2,1H3,(H,40,44)
• InChIKey: AEDRVKFJWYPDHU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 133236284) is 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

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

The canonical SMILES for 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(Cc2ccccc2)C(=O)NCc2cccnc2)cc1.

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

The InChIKey is AEDRVKFJWYPDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O6S/c1-47-32-15-9-28(10-16-32)25-42(35(22-27-6-3-2-4-7-27)37(44)40-24-29-8-5-21-39-23-29)36(43)26-48-33-17-19-34(20-18-33)49(45,46)41-31-13-11-30(38)12-14-31/h2-21,23,35,41H,22,24-26H2,1H3,(H,40,44).

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

2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 682.77 g/mol, XLogP of 5.37, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 133236284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).