5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C36H37N3O14S3 — CID 22629000

About 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 22629000) has the molecular formula C36H37N3O14S3 and a molecular weight of 831.90 g/mol. Its IUPAC name is 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 22629000
• Molecular Formula: C36H37N3O14S3
• Molecular Weight: 831.90 g/mol
• Exact Mass: 831.14
• IUPAC Name: 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: COCCOc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
• InChI: InChI=1S/C36H37N3O14S3/c1-50-19-20-53-30-12-7-26(8-13-30)35(40)37-28-10-5-24(32(22-28)55(44,45)46)3-4-25-6-11-29(23-33(25)56(47,48)49)38-36(41)27-9-14-31(51-2)34(21-27)54(42,43)39-15-17-52-18-16-39/h3-14,21-23H,15-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45,46)(H,47,48,49)/b4-3+
• InChIKey: UQXCRKDXWLYFEZ-ONEGZZNKSA-N
• XLogP: 3.91
• TPSA: 241.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.90
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 22629000) is 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is COCCOc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.

What is the InChIKey of 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is UQXCRKDXWLYFEZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C36H37N3O14S3/c1-50-19-20-53-30-12-7-26(8-13-30)35(40)37-28-10-5-24(32(22-28)55(44,45)46)3-4-25-6-11-29(23-33(25)56(47,48)49)38-36(41)27-9-14-31(51-2)34(21-27)54(42,43)39-15-17-52-18-16-39/h3-14,21-23H,15-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45,46)(H,47,48,49)/b4-3+.

What are the key properties of 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 831.90 g/mol, XLogP of 3.91, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-methoxyethoxy)benzoyl]amino]-2-[(E)-2-[4-[(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 22629000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).