1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C14H19NO4S — CID 43142373

IUPAC1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H19NO4S/c1-2-3-9-20(18,19)15-8-4-5-11-10-12(14(16)17)6-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyDAKMNBGKWPKSCY-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.27
Rot. Bonds5

About 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 43142373) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID43142373
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H19NO4S/c1-2-3-9-20(18,19)15-8-4-5-11-10-12(14(16)17)6-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyDAKMNBGKWPKSCY-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butylsulfonyl-6-chloro-3,4-dihydro-2H-quinoline
CID 110714280
6-fluoro-1-propylsulfonyl-3,4-dihydro-2H-quinoline
CID 110714234
1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382378
4-methyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27637203
1-butylsulfonyl-5-methoxy-2,3-dihydroindole
CID 110714111
1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 114462048
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170
1-(ethylsulfamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 114805400
1-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102661429
N-butan-2-yl-N-butyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78858403
3,4-diethoxy-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27637193
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 43142373) is 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is CCCCS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is DAKMNBGKWPKSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-3-9-20(18,19)15-8-4-5-11-10-12(14(16)17)6-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 43142373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).