5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid

C28H22ClN9O9S3 — CID 90368836

About 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid

5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 90368836) has the molecular formula C28H22ClN9O9S3 and a molecular weight of 760.19 g/mol. Its IUPAC name is 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 90368836
• Molecular Formula: C28H22ClN9O9S3
• Molecular Weight: 760.19 g/mol
• Exact Mass: 759.04
• IUPAC Name: 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(S(=O)(=O)O)c(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4cccc5c(S(=O)(=O)O)cccc45)c(NC(N)=O)c3)n2)c1
• InChI: InChI=1S/C28H22ClN9O9S3/c1-2-48(40,41)16-10-12-24(50(45,46)47)22(14-16)33-28-35-25(29)34-27(36-28)31-15-9-11-20(21(13-15)32-26(30)39)38-37-19-7-3-6-18-17(19)5-4-8-23(18)49(42,43)44/h2-14H,1H2,(H3,30,32,39)(H,42,43,44)(H,45,46,47)(H2,31,33,34,35,36)/b38-37+
• InChIKey: FRJRFVIKWUZVHY-HEFFKOSUSA-N
• XLogP: 5.48
• TPSA: 285.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	760.19
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 90368836) is 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid is C=CS(=O)(=O)c1ccc(S(=O)(=O)O)c(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4cccc5c(S(=O)(=O)O)cccc45)c(NC(N)=O)c3)n2)c1.

What is the InChIKey of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is FRJRFVIKWUZVHY-HEFFKOSUSA-N. The full InChI is InChI=1S/C28H22ClN9O9S3/c1-2-48(40,41)16-10-12-24(50(45,46)47)22(14-16)33-28-35-25(29)34-27(36-28)31-15-9-11-20(21(13-15)32-26(30)39)38-37-19-7-3-6-18-17(19)5-4-8-23(18)49(42,43)44/h2-14H,1H2,(H3,30,32,39)(H,42,43,44)(H,45,46,47)(H2,31,33,34,35,36)/b38-37+.

What are the key properties of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 760.19 g/mol, XLogP of 5.48, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 90368836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).