3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid

C24H21ClFN9O9S2 — CID 136638169

About 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid

3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid (PubChem CID 136638169) has the molecular formula C24H21ClFN9O9S2 and a molecular weight of 698.07 g/mol. Its IUPAC name is 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid
• PubChem CID: 136638169
• Molecular Formula: C24H21ClFN9O9S2
• Molecular Weight: 698.07 g/mol
• Exact Mass: 697.06
• IUPAC Name: 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid
• SMILES: CCn1c(O)c(/N=N/c2cc(Nc3nc(F)nc(Nc4cc(S(=O)(=O)O)ccc4Cl)n3)ccc2SOOO)c(C)c(C(N)=O)c1=O
• InChI: InChI=1S/C24H21ClFN9O9S2/c1-3-35-20(37)17(19(27)36)10(2)18(21(35)38)34-33-15-8-11(4-7-16(15)45-44-43-39)28-23-30-22(26)31-24(32-23)29-14-9-12(46(40,41)42)5-6-13(14)25/h4-9,38-39H,3H2,1-2H3,(H2,27,36)(H,40,41,42)(H2,28,29,30,31,32)/b34-33+
• InChIKey: NLAOXJMSAVGECW-JEIPZWNWSA-N
• XLogP: 4.54
• TPSA: 265.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.07
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid?

The IUPAC name of 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid (CID 136638169) is 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid.

What is the SMILES notation for 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid?

The canonical SMILES for 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid is CCn1c(O)c(/N=N/c2cc(Nc3nc(F)nc(Nc4cc(S(=O)(=O)O)ccc4Cl)n3)ccc2SOOO)c(C)c(C(N)=O)c1=O.

What is the InChIKey of 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid?

The InChIKey is NLAOXJMSAVGECW-JEIPZWNWSA-N. The full InChI is InChI=1S/C24H21ClFN9O9S2/c1-3-35-20(37)17(19(27)36)10(2)18(21(35)38)34-33-15-8-11(4-7-16(15)45-44-43-39)28-23-30-22(26)31-24(32-23)29-14-9-12(46(40,41)42)5-6-13(14)25/h4-9,38-39H,3H2,1-2H3,(H2,27,36)(H,40,41,42)(H2,28,29,30,31,32)/b34-33+.

What are the key properties of 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid?

3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid has a molecular weight of 698.07 g/mol, XLogP of 4.54, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid is sourced from PubChem (CID 136638169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).