3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid

C19H21NO4S — CID 8902779

IUPAC3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
SMILESC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H21NO4S/c1-14-6-10-16-4-2-3-5-18(16)20(14)25(23,24)17-11-7-15(8-12-17)9-13-19(21)22/h2-5,7-8,11-12,14H,6,9-10,13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyBAQDGBANHCUJSB-AWEZNQCLSA-N
MW359.45 g/mol
LogP3.23
Rot. Bonds5

About 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid

3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid (PubChem CID 8902779) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
PubChem CID8902779
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
SMILESC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H21NO4S/c1-14-6-10-16-4-2-3-5-18(16)20(14)25(23,24)17-11-7-15(8-12-17)9-13-19(21)22/h2-5,7-8,11-12,14H,6,9-10,13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyBAQDGBANHCUJSB-AWEZNQCLSA-N
XLogP3.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid
CID 7516346
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
CID 2998844
(2S)-1-(3,4-difluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500012
5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]pyridin-2-amine
CID 62162302
3-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzenesulfonamide
CID 31773246
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 42958546
5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1,3-dihydroindol-2-one
CID 9184637
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
(2S)-1-(2-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500021
4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid
CID 57401205
(2S)-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 60606512

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid (CID 8902779) is 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid is C[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid?
The InChIKey is BAQDGBANHCUJSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-6-10-16-4-2-3-5-18(16)20(14)25(23,24)17-11-7-15(8-12-17)9-13-19(21)22/h2-5,7-8,11-12,14H,6,9-10,13H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid?
3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 8902779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).