[4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid

C16H18N4O6S — CID 137101463

IUPAC[4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid
SMILESCCn1c(O)c(C(N)=O)c(C)c(/N=N/c2ccc(CS(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C16H18N4O6S/c1-3-20-15(22)12(14(17)21)9(2)13(16(20)23)19-18-11-6-4-10(5-7-11)8-27(24,25)26/h4-7,22H,3,8H2,1-2H3,(H2,17,21)(H,24,25,26)/b19-18+
InChIKeyXOFKNZZXGAUXDV-VHEBQXMUSA-N
MW394.41 g/mol
LogP1.78
Rot. Bonds6

About [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid

[4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid (PubChem CID 137101463) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid
PubChem CID137101463
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name[4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid
SMILESCCn1c(O)c(C(N)=O)c(C)c(/N=N/c2ccc(CS(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C16H18N4O6S/c1-3-20-15(22)12(14(17)21)9(2)13(16(20)23)19-18-11-6-4-10(5-7-11)8-27(24,25)26/h4-7,22H,3,8H2,1-2H3,(H2,17,21)(H,24,25,26)/b19-18+
InChIKeyXOFKNZZXGAUXDV-VHEBQXMUSA-N
XLogP1.78
TPSA164.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid (CID 137101463) is [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid is CCn1c(O)c(C(N)=O)c(C)c(/N=N/c2ccc(CS(=O)(=O)O)cc2)c1=O.
What is the InChIKey of [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid?
The InChIKey is XOFKNZZXGAUXDV-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-3-20-15(22)12(14(17)21)9(2)13(16(20)23)19-18-11-6-4-10(5-7-11)8-27(24,25)26/h4-7,22H,3,8H2,1-2H3,(H2,17,21)(H,24,25,26)/b19-18+.
What are the key properties of [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid?
[4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid has a molecular weight of 394.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 137101463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).