8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C23H19F2NO5S — CID 58955086

IUPAC8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O
InChIInChI=1S/C23H19F2NO5S/c1-14-2-11-20(25)21-19(14)12-13-26(22(21)23(27)28)32(29,30)18-9-7-17(8-10-18)31-16-5-3-15(24)4-6-16/h2-11,22H,12-13H2,1H3,(H,27,28)
InChIKeyKNGDQCAKILTJRU-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.44
Rot. Bonds5

About 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955086) has the molecular formula C23H19F2NO5S and a molecular weight of 459.47 g/mol. Its IUPAC name is 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955086
Molecular FormulaC23H19F2NO5S
Molecular Weight459.47 g/mol
Exact Mass459.10
IUPAC Name8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O
InChIInChI=1S/C23H19F2NO5S/c1-14-2-11-20(25)21-19(14)12-13-26(22(21)23(27)28)32(29,30)18-9-7-17(8-10-18)31-16-5-3-15(24)4-6-16/h2-11,22H,12-13H2,1H3,(H,27,28)
InChIKeyKNGDQCAKILTJRU-UHFFFAOYSA-N
XLogP4.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 66879081
[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69441033
2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955018
2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87788988
(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58955057
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788534
[(1R)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788508
4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 131650910
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 140991391
(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 98817856
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955086) is 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O.
What is the InChIKey of 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KNGDQCAKILTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO5S/c1-14-2-11-20(25)21-19(14)12-13-26(22(21)23(27)28)32(29,30)18-9-7-17(8-10-18)31-16-5-3-15(24)4-6-16/h2-11,22H,12-13H2,1H3,(H,27,28).
What are the key properties of 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 459.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).