2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid

C23H20F3N3O6S — CID 135610115

About 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid

2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid (PubChem CID 135610115) has the molecular formula C23H20F3N3O6S and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
• PubChem CID: 135610115
• Molecular Formula: C23H20F3N3O6S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)O)c1
• InChI: InChI=1S/C23H20F3N3O6S/c24-16-7-15(8-17(25)22(16)26)13-2-1-12(19(9-13)35-11-21(31)32)5-6-29-36(33,34)20-10-14(23(27)28)3-4-18(20)30/h1-4,7-10,29-30H,5-6,11H2,(H3,27,28)(H,31,32)
• InChIKey: ZLZOAVLUQQEGPR-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 162.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?

The IUPAC name of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid (CID 135610115) is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid is [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)O)c1.

What is the InChIKey of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?

The InChIKey is ZLZOAVLUQQEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6S/c24-16-7-15(8-17(25)22(16)26)13-2-1-12(19(9-13)35-11-21(31)32)5-6-29-36(33,34)20-10-14(23(27)28)3-4-18(20)30/h1-4,7-10,29-30H,5-6,11H2,(H3,27,28)(H,31,32).

What are the key properties of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?

2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid has a molecular weight of 523.49 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid is sourced from PubChem (CID 135610115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).