[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate

C20H18N2O5S — CID 2492563

IUPAC[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(=O)[nH]c3)cc2)cc1
InChIInChI=1S/C20H18N2O5S/c1-14-3-10-18(11-4-14)28(25,26)22(2)16-6-8-17(9-7-16)27-20(24)15-5-12-19(23)21-13-15/h3-13H,1-2H3,(H,21,23)
InChIKeyFJLGDYDPROFCCQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.73
Rot. Bonds5

About [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate

[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 2492563) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate
PubChem CID2492563
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(=O)[nH]c3)cc2)cc1
InChIInChI=1S/C20H18N2O5S/c1-14-3-10-18(11-4-14)28(25,26)22(2)16-6-8-17(9-7-16)27-20(24)15-5-12-19(23)21-13-15/h3-13H,1-2H3,(H,21,23)
InChIKeyFJLGDYDPROFCCQ-UHFFFAOYSA-N
XLogP2.73
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate (CID 2492563) is [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(=O)[nH]c3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is FJLGDYDPROFCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-14-3-10-18(11-4-14)28(25,26)22(2)16-6-8-17(9-7-16)27-20(24)15-5-12-19(23)21-13-15/h3-13H,1-2H3,(H,21,23).
What are the key properties of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate?
[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2492563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).