ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate

C20H20N2O5S — CID 18592806

IUPACethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c3[nH]c(=O)cc(C)c3c2)cc1
InChIInChI=1S/C20H20N2O5S/c1-4-27-20(24)14-5-7-15(8-6-14)22-28(25,26)16-9-13(3)19-17(11-16)12(2)10-18(23)21-19/h5-11,22H,4H2,1-3H3,(H,21,23)
InChIKeyHLIDRFUVTQDXDX-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate

ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate (PubChem CID 18592806) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
PubChem CID18592806
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c3[nH]c(=O)cc(C)c3c2)cc1
InChIInChI=1S/C20H20N2O5S/c1-4-27-20(24)14-5-7-15(8-6-14)22-28(25,26)16-9-13(3)19-17(11-16)12(2)10-18(23)21-19/h5-11,22H,4H2,1-3H3,(H,21,23)
InChIKeyHLIDRFUVTQDXDX-UHFFFAOYSA-N
XLogP3.12
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
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ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
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CID 2236611
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CID 100552593

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate (CID 18592806) is ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c3[nH]c(=O)cc(C)c3c2)cc1.
What is the InChIKey of ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate?
The InChIKey is HLIDRFUVTQDXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-27-20(24)14-5-7-15(8-6-14)22-28(25,26)16-9-13(3)19-17(11-16)12(2)10-18(23)21-19/h5-11,22H,4H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate?
ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate has a molecular weight of 400.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 18592806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).