3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid

C23H18Cl2FN5O5S2 — CID 90460813

About 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid

3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid (PubChem CID 90460813) has the molecular formula C23H18Cl2FN5O5S2 and a molecular weight of 598.47 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid
• PubChem CID: 90460813
• Molecular Formula: C23H18Cl2FN5O5S2
• Molecular Weight: 598.47 g/mol
• Exact Mass: 597.01
• IUPAC Name: 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid
• SMILES: O=C(O)CCNCc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
• InChI: InChI=1S/C23H18Cl2FN5O5S2/c24-14-1-2-19(16(8-14)13-3-6-28-15(7-13)11-27-5-4-22(32)33)36-20-10-18(26)21(9-17(20)25)38(34,35)31-23-29-12-30-37-23/h1-3,6-10,12,27H,4-5,11H2,(H,32,33)(H,29,30,31)
• InChIKey: MMNFCDJJQSMPEE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid (CID 90460813) is 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid is O=C(O)CCNCc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1.

What is the InChIKey of 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid?

The InChIKey is MMNFCDJJQSMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O5S2/c24-14-1-2-19(16(8-14)13-3-6-28-15(7-13)11-27-5-4-22(32)33)36-20-10-18(26)21(9-17(20)25)38(34,35)31-23-29-12-30-37-23/h1-3,6-10,12,27H,4-5,11H2,(H,32,33)(H,29,30,31).

What are the key properties of 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid?

3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid has a molecular weight of 598.47 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 90460813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).