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

C21H22N2O5S — CID 3638243

IUPACethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate
SMILESCCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIInChI=1S/C21H22N2O5S/c1-4-27-20(24)13-28-17-11-16-8-7-15(3)22-21(16)19(12-17)23-29(25,26)18-9-5-14(2)6-10-18/h5-12,23H,4,13H2,1-3H3
InChIKeyKCASTCXJTDRDFT-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.59
Rot. Bonds7

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

ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate (PubChem CID 3638243) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate
PubChem CID3638243
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate
SMILESCCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIInChI=1S/C21H22N2O5S/c1-4-27-20(24)13-28-17-11-16-8-7-15(3)22-21(16)19(12-17)23-29(25,26)18-9-5-14(2)6-10-18/h5-12,23H,4,13H2,1-3H3
InChIKeyKCASTCXJTDRDFT-UHFFFAOYSA-N
XLogP3.59
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate (CID 3638243) is ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate is CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1.
What is the InChIKey of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate?
The InChIKey is KCASTCXJTDRDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-27-20(24)13-28-17-11-16-8-7-15(3)22-21(16)19(12-17)23-29(25,26)18-9-5-14(2)6-10-18/h5-12,23H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate?
ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate has a molecular weight of 414.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetate is sourced from PubChem (CID 3638243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).