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

C35H30ClFN4O5S — CID 133237349

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

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 133237349) has the molecular formula C35H30ClFN4O5S and a molecular weight of 673.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 133237349
• Molecular Formula: C35H30ClFN4O5S
• Molecular Weight: 673.17 g/mol
• Exact Mass: 672.16
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
• SMILES: O=C(NCc1ccncc1)C(c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H30ClFN4O5S/c36-28-8-6-26(7-9-28)23-41(34(27-4-2-1-3-5-27)35(43)39-22-25-18-20-38-21-19-25)33(42)24-46-31-14-16-32(17-15-31)47(44,45)40-30-12-10-29(37)11-13-30/h1-21,34,40H,22-24H2,(H,39,43)
• InChIKey: KYPPSIHPWOUFJZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.17
LogP ≤ 5	6.14
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]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide (CID 133237349) is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide is O=C(NCc1ccncc1)C(c1ccccc1)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]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is KYPPSIHPWOUFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN4O5S/c36-28-8-6-26(7-9-28)23-41(34(27-4-2-1-3-5-27)35(43)39-22-25-18-20-38-21-19-25)33(42)24-46-31-14-16-32(17-15-31)47(44,45)40-30-12-10-29(37)11-13-30/h1-21,34,40H,22-24H2,(H,39,43).

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

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 673.17 g/mol, XLogP of 6.14, 13 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]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 133237349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).