2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid

C17H20N4O6S — CID 162055697

IUPAC2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
SMILESCCn1c(O)c(C(C)=O)c(C)c(/N=N/c2cc(NC)ccc2S(=O)(=O)O)c1=O
InChIInChI=1S/C17H20N4O6S/c1-5-21-16(23)14(10(3)22)9(2)15(17(21)24)20-19-12-8-11(18-4)6-7-13(12)28(25,26)27/h6-8,18,23H,5H2,1-4H3,(H,25,26,27)/b20-19+
InChIKeyNHYYSGXNTVOGSI-FMQUCBEESA-N
MW408.44 g/mol
LogP2.79
Rot. Bonds6

About 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid

2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid (PubChem CID 162055697) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
PubChem CID162055697
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
SMILESCCn1c(O)c(C(C)=O)c(C)c(/N=N/c2cc(NC)ccc2S(=O)(=O)O)c1=O
InChIInChI=1S/C17H20N4O6S/c1-5-21-16(23)14(10(3)22)9(2)15(17(21)24)20-19-12-8-11(18-4)6-7-13(12)28(25,26)27/h6-8,18,23H,5H2,1-4H3,(H,25,26,27)/b20-19+
InChIKeyNHYYSGXNTVOGSI-FMQUCBEESA-N
XLogP2.79
TPSA150.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136903509
4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid;methane;sulfur trioxide
CID 160754908
CID 170841410
CID 170841410
4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid
CID 3018411
CID 170839014
CID 170839014
CID 170840316
CID 170840316
4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide
CID 161081267
lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate
CID 136630412
2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
CID 58112450
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
CID 170841054
CID 170841054
methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 158738635

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid?
The IUPAC name of 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid (CID 162055697) is 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid.
What is the SMILES notation for 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid?
The canonical SMILES for 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid is CCn1c(O)c(C(C)=O)c(C)c(/N=N/c2cc(NC)ccc2S(=O)(=O)O)c1=O.
What is the InChIKey of 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid?
The InChIKey is NHYYSGXNTVOGSI-FMQUCBEESA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-5-21-16(23)14(10(3)22)9(2)15(17(21)24)20-19-12-8-11(18-4)6-7-13(12)28(25,26)27/h6-8,18,23H,5H2,1-4H3,(H,25,26,27)/b20-19+.
What are the key properties of 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid?
2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid has a molecular weight of 408.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid is sourced from PubChem (CID 162055697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).