6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid

C21H22N2O4S — CID 4645947

IUPAC6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
SMILESCC(C)c1ccc(-c2cc(C(=O)O)c3cc(S(=O)(=O)N(C)C)ccc3n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-13(2)14-5-7-15(8-6-14)20-12-18(21(24)25)17-11-16(9-10-19(17)22-20)28(26,27)23(3)4/h5-13H,1-4H3,(H,24,25)
InChIKeyITXDYMDNBOGXBW-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.97
Rot. Bonds5

About 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid

6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid (PubChem CID 4645947) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
PubChem CID4645947
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
SMILESCC(C)c1ccc(-c2cc(C(=O)O)c3cc(S(=O)(=O)N(C)C)ccc3n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-13(2)14-5-7-15(8-6-14)20-12-18(21(24)25)17-11-16(9-10-19(17)22-20)28(26,27)23(3)4/h5-13H,1-4H3,(H,24,25)
InChIKeyITXDYMDNBOGXBW-UHFFFAOYSA-N
XLogP3.97
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylsulfamoyl)-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
CID 3889769
6-(dimethylsulfamoyl)-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 3374925
6-propan-2-yl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3998413
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
6-butan-2-yl-2-phenylquinoline-4-carboxylic acid
CID 5183220
2-chloro-5-(dimethylsulfamoyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 24657619
6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5258869
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-(5-methylthiophen-2-yl)-6-propan-2-ylquinoline-4-carboxylic acid
CID 4001748
2-(4-chlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 55369602
[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4283982

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid (CID 4645947) is 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid is CC(C)c1ccc(-c2cc(C(=O)O)c3cc(S(=O)(=O)N(C)C)ccc3n2)cc1.
What is the InChIKey of 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The InChIKey is ITXDYMDNBOGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13(2)14-5-7-15(8-6-14)20-12-18(21(24)25)17-11-16(9-10-19(17)22-20)28(26,27)23(3)4/h5-13H,1-4H3,(H,24,25).
What are the key properties of 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 4645947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).