2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid

C25H26Cl2FN3O7S2 — CID 90456489

About 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid

2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid (PubChem CID 90456489) has the molecular formula C25H26Cl2FN3O7S2 and a molecular weight of 634.54 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid
• PubChem CID: 90456489
• Molecular Formula: C25H26Cl2FN3O7S2
• Molecular Weight: 634.54 g/mol
• Exact Mass: 633.06
• IUPAC Name: 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(Cl)cc2CCCNCC(=O)O)cc1F
• InChI: InChI=1S/C25H26Cl2FN3O7S2/c1-25(2,3)38-24(34)31(22-13-39-14-30-22)40(35,36)21-10-17(27)20(11-18(21)28)37-19-7-6-16(26)9-15(19)5-4-8-29-12-23(32)33/h6-7,9-11,13-14,29H,4-5,8,12H2,1-3H3,(H,32,33)
• InChIKey: HRVUGNRBTFVKBF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
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 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid?

The IUPAC name of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid (CID 90456489) is 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid.

What is the SMILES notation for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid?

The canonical SMILES for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(Cl)cc2CCCNCC(=O)O)cc1F.

What is the InChIKey of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid?

The InChIKey is HRVUGNRBTFVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O7S2/c1-25(2,3)38-24(34)31(22-13-39-14-30-22)40(35,36)21-10-17(27)20(11-18(21)28)37-19-7-6-16(26)9-15(19)5-4-8-29-12-23(32)33/h6-7,9-11,13-14,29H,4-5,8,12H2,1-3H3,(H,32,33).

What are the key properties of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid?

2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid has a molecular weight of 634.54 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid is sourced from PubChem (CID 90456489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).