1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid

C18H18FNO6S — CID 118343239

IUPAC1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCOc1cc(S(=O)(=O)N2c3cc(O)ccc3CC(C(=O)O)C2C)ccc1F
InChIInChI=1S/C18H18FNO6S/c1-10-14(18(22)23)7-11-3-4-12(21)8-16(11)20(10)27(24,25)13-5-6-15(19)17(9-13)26-2/h3-6,8-10,14,21H,7H2,1-2H3,(H,22,23)
InChIKeyDZHSQRNWURWMNK-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.38
Rot. Bonds4

About 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 118343239) has the molecular formula C18H18FNO6S and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID118343239
Molecular FormulaC18H18FNO6S
Molecular Weight395.41 g/mol
Exact Mass395.08
IUPAC Name1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCOc1cc(S(=O)(=O)N2c3cc(O)ccc3CC(C(=O)O)C2C)ccc1F
InChIInChI=1S/C18H18FNO6S/c1-10-14(18(22)23)7-11-3-4-12(21)8-16(11)20(10)27(24,25)13-5-6-15(19)17(9-13)26-2/h3-6,8-10,14,21H,7H2,1-2H3,(H,22,23)
InChIKeyDZHSQRNWURWMNK-UHFFFAOYSA-N
XLogP2.38
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 123286736
ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate
CID 123541555
(2R)-7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 144958651
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 123668244
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137
N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine
CID 144958350
3-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780776
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 114840301
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 118343239) is 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid is COc1cc(S(=O)(=O)N2c3cc(O)ccc3CC(C(=O)O)C2C)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is DZHSQRNWURWMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6S/c1-10-14(18(22)23)7-11-3-4-12(21)8-16(11)20(10)27(24,25)13-5-6-15(19)17(9-13)26-2/h3-6,8-10,14,21H,7H2,1-2H3,(H,22,23).
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 118343239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).