1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid

C20H21NO5S — CID 136551716

IUPAC1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCC(C)C(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO5S/c1-13(2)19(22)14-7-9-15(10-8-14)27(25,26)21-12-11-17(20(23)24)16-5-3-4-6-18(16)21/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyYBMZPUDMKGWRBS-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.29
Rot. Bonds5

About 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid

1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 136551716) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID136551716
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCC(C)C(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO5S/c1-13(2)19(22)14-7-9-15(10-8-14)27(25,26)21-12-11-17(20(23)24)16-5-3-4-6-18(16)21/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyYBMZPUDMKGWRBS-UHFFFAOYSA-N
XLogP3.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136551723
1-(oxolan-3-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 167838955
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one
CID 82164843
1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
CID 91643080
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 136551716) is 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid is CC(C)C(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is YBMZPUDMKGWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13(2)19(22)14-7-9-15(10-8-14)27(25,26)21-12-11-17(20(23)24)16-5-3-4-6-18(16)21/h3-10,13,17H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropanoyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 136551716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).