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

C30H28F2N4O5S — CID 133149661

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

2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 133149661) has the molecular formula C30H28F2N4O5S and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 133149661
• Molecular Formula: C30H28F2N4O5S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.17
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: CC(C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H28F2N4O5S/c1-21(30(38)34-18-26-4-2-3-17-33-26)36(19-22-5-7-23(31)8-6-22)29(37)20-41-27-13-15-28(16-14-27)42(39,40)35-25-11-9-24(32)10-12-25/h2-17,21,35H,18-20H2,1H3,(H,34,38)
• InChIKey: QTNNUVWGGIGENN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide (CID 133149661) is 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide is CC(C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.

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

The InChIKey is QTNNUVWGGIGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O5S/c1-21(30(38)34-18-26-4-2-3-17-33-26)36(19-22-5-7-23(31)8-6-22)29(37)20-41-27-13-15-28(16-14-27)42(39,40)35-25-11-9-24(32)10-12-25/h2-17,21,35H,18-20H2,1H3,(H,34,38).

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

2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 594.64 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 133149661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).