[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

C28H28FN3O4S2 — CID 66704689

About [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 66704689) has the molecular formula C28H28FN3O4S2 and a molecular weight of 553.68 g/mol. Its IUPAC name is [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
• PubChem CID: 66704689
• Molecular Formula: C28H28FN3O4S2
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.15
• IUPAC Name: [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
• SMILES: CCc1csc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2ccccc2F)n1
• InChI: InChI=1S/C28H28FN3O4S2/c1-2-21-18-37-28(30-21)26(17-20-12-14-22(15-13-20)32-38(34,35)36)31-27(33)24(16-19-8-4-3-5-9-19)23-10-6-7-11-25(23)29/h3-15,18,24,26,32H,2,16-17H2,1H3,(H,31,33)(H,34,35,36)
• InChIKey: NXOZFOXZLDWPDT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 66704689) is [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2ccccc2F)n1.

What is the InChIKey of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?

The InChIKey is NXOZFOXZLDWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S2/c1-2-21-18-37-28(30-21)26(17-20-12-14-22(15-13-20)32-38(34,35)36)31-27(33)24(16-19-8-4-3-5-9-19)23-10-6-7-11-25(23)29/h3-15,18,24,26,32H,2,16-17H2,1H3,(H,31,33)(H,34,35,36).

What are the key properties of [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?

[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 553.68 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66704689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).