[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate

C20H18N2O5S — CID 132543027

IUPAC[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C=O)cc2c1
InChIInChI=1S/C20H18N2O5S/c1-13-4-7-18(8-5-13)28(25,26)22(3)20-16(12-23)10-15-11-17(27-14(2)24)6-9-19(15)21-20/h4-12H,1-3H3
InChIKeyCQEXBBLKQDDFID-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.11
Rot. Bonds5

About [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate

[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate (PubChem CID 132543027) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate.

Molecular Properties

Compound Name[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate
PubChem CID132543027
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C=O)cc2c1
InChIInChI=1S/C20H18N2O5S/c1-13-4-7-18(8-5-13)28(25,26)22(3)20-16(12-23)10-15-11-17(27-14(2)24)6-9-19(15)21-20/h4-12H,1-3H3
InChIKeyCQEXBBLKQDDFID-UHFFFAOYSA-N
XLogP3.11
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-3-formylquinolin-2-yl)-N,4-dimethylbenzenesulfonamide
CID 164679221
N-(3-formylquinolin-2-yl)-4-methyl-N-phenylbenzenesulfonamide
CID 132543034
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
N-[5-(4-methoxyphenyl)-2-methyltriazol-4-yl]-N,4-dimethylbenzenesulfonamide
CID 177478760
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
(4-methylphenyl) acetate;zinc
CID 159589232
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
CID 12701710
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-(3,5-dimethylphenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94622750

Frequently Asked Questions

What is the IUPAC name of [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate?
The IUPAC name of [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate (CID 132543027) is [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate.
What is the SMILES notation for [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate?
The canonical SMILES for [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate is CC(=O)Oc1ccc2nc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C=O)cc2c1.
What is the InChIKey of [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate?
The InChIKey is CQEXBBLKQDDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-13-4-7-18(8-5-13)28(25,26)22(3)20-16(12-23)10-15-11-17(27-14(2)24)6-9-19(15)21-20/h4-12H,1-3H3.
What are the key properties of [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate?
[3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate has a molecular weight of 398.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-2-[methyl-(4-methylphenyl)sulfonylamino]quinolin-6-yl] acetate is sourced from PubChem (CID 132543027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).