6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid

C24H26N2O9S — CID 24789764

IUPAC6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C24H26N2O9S/c1-4-34-20-9-6-14(10-21(20)33-3)19(12-22(27)35-5-2)26-36(31,32)15-7-8-18-16(11-15)23(28)17(13-25-18)24(29)30/h6-11,13,19,26H,4-5,12H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyVAJSNFCQMQFFCW-UHFFFAOYSA-N
MW518.54 g/mol
LogP2.61
Rot. Bonds11

About 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 24789764) has the molecular formula C24H26N2O9S and a molecular weight of 518.54 g/mol. Its IUPAC name is 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID24789764
Molecular FormulaC24H26N2O9S
Molecular Weight518.54 g/mol
Exact Mass518.14
IUPAC Name6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C24H26N2O9S/c1-4-34-20-9-6-14(10-21(20)33-3)19(12-22(27)35-5-2)26-36(31,32)15-7-8-18-16(11-15)23(28)17(13-25-18)24(29)30/h6-11,13,19,26H,4-5,12H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyVAJSNFCQMQFFCW-UHFFFAOYSA-N
XLogP2.61
TPSA161.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
(3R)-3-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 9119766
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
ethyl 6-(acetylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 134098178
ethyl 3-[(4-chloro-3-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3631613
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
3-(carbamoylamino)-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 42953197
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
CID 15990653
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950

Frequently Asked Questions

What is the IUPAC name of 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 24789764) is 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid is CCOC(=O)CC(NS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1)c1ccc(OCC)c(OC)c1.
What is the InChIKey of 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is VAJSNFCQMQFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O9S/c1-4-34-20-9-6-14(10-21(20)33-3)19(12-22(27)35-5-2)26-36(31,32)15-7-8-18-16(11-15)23(28)17(13-25-18)24(29)30/h6-11,13,19,26H,4-5,12H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 24789764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).