1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C20H20N2O6S — CID 23083952

IUPAC1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccccc1Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO
InChIInChI=1S/C20H20N2O6S/c1-21-29(27,28)18-5-3-2-4-14(18)10-13-6-7-17-15(11-13)19(24)16(20(25)26)12-22(17)8-9-23/h2-7,11-12,21,23H,8-10H2,1H3,(H,25,26)
InChIKeyKYDREXLEGMSXPQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.19
Rot. Bonds7

About 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 23083952) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID23083952
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccccc1Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO
InChIInChI=1S/C20H20N2O6S/c1-21-29(27,28)18-5-3-2-4-14(18)10-13-6-7-17-15(11-13)19(24)16(20(25)26)12-22(17)8-9-23/h2-7,11-12,21,23H,8-10H2,1H3,(H,25,26)
InChIKeyKYDREXLEGMSXPQ-UHFFFAOYSA-N
XLogP1.19
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277019
6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid
CID 25034433
6-[(2-ethylphenyl)-(methylamino)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 66887769
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 58801769
6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276971
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277010
2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid
CID 66674640
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
CID 59864149
7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 70807612
1-(2-hydroxyethyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82244448
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 23083952) is 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is CNS(=O)(=O)c1ccccc1Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KYDREXLEGMSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-21-29(27,28)18-5-3-2-4-14(18)10-13-6-7-17-15(11-13)19(24)16(20(25)26)12-22(17)8-9-23/h2-7,11-12,21,23H,8-10H2,1H3,(H,25,26).
What are the key properties of 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23083952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).