2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid

C24H25IN4O7S — CID 11828379

About 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11828379) has the molecular formula C24H25IN4O7S and a molecular weight of 640.46 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid
• PubChem CID: 11828379
• Molecular Formula: C24H25IN4O7S
• Molecular Weight: 640.46 g/mol
• Exact Mass: 640.05
• IUPAC Name: 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid
• SMILES: NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(I)c1
• InChI: InChI=1S/C24H25IN4O7S/c25-17-13-16(37(26,35)36)9-10-18(17)27-23(32)14-28(19-5-1-3-7-21(19)30)11-12-29(15-24(33)34)20-6-2-4-8-22(20)31/h1-10,13,30-31H,11-12,14-15H2,(H,27,32)(H,33,34)(H2,26,35,36)
• InChIKey: VRRAAIFEORRYBX-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 173.50 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	640.46
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid?

The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid (CID 11828379) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid.

What is the SMILES notation for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid?

The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(I)c1.

What is the InChIKey of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid?

The InChIKey is VRRAAIFEORRYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN4O7S/c25-17-13-16(37(26,35)36)9-10-18(17)27-23(32)14-28(19-5-1-3-7-21(19)30)11-12-29(15-24(33)34)20-6-2-4-8-22(20)31/h1-10,13,30-31H,11-12,14-15H2,(H,27,32)(H,33,34)(H2,26,35,36).

What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid?

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 640.46 g/mol, XLogP of 2.39, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11828379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).