2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid

C24H25N3O8S2 — CID 135456121

About 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid

2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid (PubChem CID 135456121) has the molecular formula C24H25N3O8S2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid
• PubChem CID: 135456121
• Molecular Formula: C24H25N3O8S2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.11
• IUPAC Name: 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2OCC(=O)O)c1
• InChI: InChI=1S/C24H25N3O8S2/c1-36(31,32)21-5-3-2-4-18(21)16-7-6-15(20(12-16)35-14-23(29)30)10-11-27-37(33,34)22-13-17(24(25)26)8-9-19(22)28/h2-9,12-13,27-28H,10-11,14H2,1H3,(H3,25,26)(H,29,30)
• InChIKey: JFPVVWMDZGPJTA-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 196.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methylsulfonylphenyl)phenoxy]acetic acid?

The IUPAC name of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid (CID 135456121) is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid is [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2OCC(=O)O)c1.

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

The InChIKey is JFPVVWMDZGPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S2/c1-36(31,32)21-5-3-2-4-18(21)16-7-6-15(20(12-16)35-14-23(29)30)10-11-27-37(33,34)22-13-17(24(25)26)8-9-19(22)28/h2-9,12-13,27-28H,10-11,14H2,1H3,(H3,25,26)(H,29,30).

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

2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid has a molecular weight of 547.61 g/mol, XLogP of 1.73, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 135456121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).