ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate

C21H21N2O6S- — CID 118455351

IUPACethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate
SMILESCCOC(=O)COc1cc(N([O-])S(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIInChI=1S/C21H21N2O6S/c1-4-28-20(24)13-29-17-11-16-8-7-15(3)22-21(16)19(12-17)23(25)30(26,27)18-9-5-14(2)6-10-18/h5-12H,4,13H2,1-3H3/q-1
InChIKeyHWZVFKQYQCSVRF-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate

ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate (PubChem CID 118455351) has the molecular formula C21H21N2O6S- and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate
PubChem CID118455351
Molecular FormulaC21H21N2O6S-
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC Nameethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate
SMILESCCOC(=O)COc1cc(N([O-])S(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIInChI=1S/C21H21N2O6S/c1-4-28-20(24)13-29-17-11-16-8-7-15(3)22-21(16)19(12-17)23(25)30(26,27)18-9-5-14(2)6-10-18/h5-12H,4,13H2,1-3H3/q-1
InChIKeyHWZVFKQYQCSVRF-UHFFFAOYSA-N
XLogP3.49
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate (CID 118455351) is ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate is CCOC(=O)COc1cc(N([O-])S(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1.
What is the InChIKey of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate?
The InChIKey is HWZVFKQYQCSVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O6S/c1-4-28-20(24)13-29-17-11-16-8-7-15(3)22-21(16)19(12-17)23(25)30(26,27)18-9-5-14(2)6-10-18/h5-12H,4,13H2,1-3H3/q-1.
What are the key properties of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate?
ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate has a molecular weight of 429.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonyl-oxidoamino]quinolin-6-yl]oxyacetate is sourced from PubChem (CID 118455351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).