3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid

C21H24N2O4S — CID 141309283

IUPAC3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid
SMILESCC(C)NS(=O)(=O)c1cccc(C2=Nc3ccc(C(=O)O)cc3CC2(C)C)c1
InChIInChI=1S/C21H24N2O4S/c1-13(2)23-28(26,27)17-7-5-6-14(11-17)19-21(3,4)12-16-10-15(20(24)25)8-9-18(16)22-19/h5-11,13,23H,12H2,1-4H3,(H,24,25)
InChIKeyZMZUBFMXZVQZQC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.77
Rot. Bonds5

About 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid

3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid (PubChem CID 141309283) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid
PubChem CID141309283
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid
SMILESCC(C)NS(=O)(=O)c1cccc(C2=Nc3ccc(C(=O)O)cc3CC2(C)C)c1
InChIInChI=1S/C21H24N2O4S/c1-13(2)23-28(26,27)17-7-5-6-14(11-17)19-21(3,4)12-16-10-15(20(24)25)8-9-18(16)22-19/h5-11,13,23H,12H2,1-4H3,(H,24,25)
InChIKeyZMZUBFMXZVQZQC-UHFFFAOYSA-N
XLogP3.77
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59186365
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
3-[(1-methylcyclobutyl)sulfamoyl]benzoic acid
CID 113485339
3-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
CID 56864067
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
3-[propan-2-yl-[3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119207158
N-[2-(1-adamantyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26878695
3-(2,3-dihydroindole-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 26681015

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid (CID 141309283) is 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid is CC(C)NS(=O)(=O)c1cccc(C2=Nc3ccc(C(=O)O)cc3CC2(C)C)c1.
What is the InChIKey of 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid?
The InChIKey is ZMZUBFMXZVQZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13(2)23-28(26,27)17-7-5-6-14(11-17)19-21(3,4)12-16-10-15(20(24)25)8-9-18(16)22-19/h5-11,13,23H,12H2,1-4H3,(H,24,25).
What are the key properties of 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid?
3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid has a molecular weight of 400.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid is sourced from PubChem (CID 141309283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).