2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide

C27H30FN3O6S — CID 133148647

About 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide

2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide (PubChem CID 133148647) has the molecular formula C27H30FN3O6S and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide
• PubChem CID: 133148647
• Molecular Formula: C27H30FN3O6S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide
• SMILES: CC(C(=O)NCCCO)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H30FN3O6S/c1-20(27(34)29-16-5-17-32)31(18-21-6-3-2-4-7-21)26(33)19-37-24-12-14-25(15-13-24)38(35,36)30-23-10-8-22(28)9-11-23/h2-4,6-15,20,30,32H,5,16-19H2,1H3,(H,29,34)
• InChIKey: ZNGWUKHEFLUWQD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide?

The IUPAC name of 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide (CID 133148647) is 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide.

What is the SMILES notation for 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide?

The canonical SMILES for 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide is CC(C(=O)NCCCO)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.

What is the InChIKey of 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide?

The InChIKey is ZNGWUKHEFLUWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O6S/c1-20(27(34)29-16-5-17-32)31(18-21-6-3-2-4-7-21)26(33)19-37-24-12-14-25(15-13-24)38(35,36)30-23-10-8-22(28)9-11-23/h2-4,6-15,20,30,32H,5,16-19H2,1H3,(H,29,34).

What are the key properties of 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide?

2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide has a molecular weight of 543.62 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 133148647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).