[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate

C24H21NO6S — CID 135265484

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21NO6S/c1-16-8-11-18(12-9-16)32(27,28)31-23-14-17(10-13-22(23)29-3)25(2)20-15-24(26)30-21-7-5-4-6-19(20)21/h4-15H,1-3H3
InChIKeyOLTRCJSPQDROII-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.65
Rot. Bonds6

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate (PubChem CID 135265484) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
PubChem CID135265484
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21NO6S/c1-16-8-11-18(12-9-16)32(27,28)31-23-14-17(10-13-22(23)29-3)25(2)20-15-24(26)30-21-7-5-4-6-19(20)21/h4-15H,1-3H3
InChIKeyOLTRCJSPQDROII-UHFFFAOYSA-N
XLogP4.65
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate (CID 135265484) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OLTRCJSPQDROII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6S/c1-16-8-11-18(12-9-16)32(27,28)31-23-14-17(10-13-22(23)29-3)25(2)20-15-24(26)30-21-7-5-4-6-19(20)21/h4-15H,1-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 451.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135265484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).