4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide

C16H18N4O9S2 — CID 161081267

IUPAC4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide
SMILESCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2)c(C)c(NC=O)c1=O.O=S(=O)=O
InChIInChI=1S/C16H18N4O6S.O3S/c1-4-20-15(22)13(17-8-21)10(3)14(16(20)23)19-18-11-5-6-12(9(2)7-11)27(24,25)26;1-4(2)3/h5-8,23H,4H2,1-3H3,(H,17,21)(H,24,25,26);/b19-18+;
InChIKeyUFYDZLHCTXGOHA-LTRPLHCISA-N
MW474.47 g/mol
LogP1.42
Rot. Bonds6

About 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide

4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide (PubChem CID 161081267) has the molecular formula C16H18N4O9S2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide
PubChem CID161081267
Molecular FormulaC16H18N4O9S2
Molecular Weight474.47 g/mol
Exact Mass474.05
IUPAC Name4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide
SMILESCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2)c(C)c(NC=O)c1=O.O=S(=O)=O
InChIInChI=1S/C16H18N4O6S.O3S/c1-4-20-15(22)13(17-8-21)10(3)14(16(20)23)19-18-11-5-6-12(9(2)7-11)27(24,25)26;1-4(2)3/h5-8,23H,4H2,1-3H3,(H,17,21)(H,24,25,26);/b19-18+;
InChIKeyUFYDZLHCTXGOHA-LTRPLHCISA-N
XLogP1.42
TPSA201.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid
CID 3018411
2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
CID 162055697
1,3-diethyl-6-hydroxy-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-dione
CID 135672488
5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135653541
3-[(1,3-diethyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide
CID 135672500
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
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
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
CID 170841054
CID 170841054
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
4-azido-2-methylbenzenesulfonic acid
CID 151456174
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide?
The IUPAC name of 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide (CID 161081267) is 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide is CCn1c(O)c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2)c(C)c(NC=O)c1=O.O=S(=O)=O.
What is the InChIKey of 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide?
The InChIKey is UFYDZLHCTXGOHA-LTRPLHCISA-N. The full InChI is InChI=1S/C16H18N4O6S.O3S/c1-4-20-15(22)13(17-8-21)10(3)14(16(20)23)19-18-11-5-6-12(9(2)7-11)27(24,25)26;1-4(2)3/h5-8,23H,4H2,1-3H3,(H,17,21)(H,24,25,26);/b19-18+;.
What are the key properties of 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide?
4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide has a molecular weight of 474.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-methylbenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 161081267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).