2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

C20H20FN3O3S — CID 121198653

IUPAC2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-23-11-15(10-22-23)18-13-24(12-14-5-3-4-6-17(14)18)28(25,26)16-7-8-20(27-2)19(21)9-16/h3-11,18H,12-13H2,1-2H3
InChIKeyKUVQUULDCUTZSR-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.90
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 121198653) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID121198653
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-23-11-15(10-22-23)18-13-24(12-14-5-3-4-6-17(14)18)28(25,26)16-7-8-20(27-2)19(21)9-16/h3-11,18H,12-13H2,1-2H3
InChIKeyKUVQUULDCUTZSR-UHFFFAOYSA-N
XLogP2.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dichlorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198681
2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198639
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 121198476
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole
CID 121154938

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (CID 121198653) is 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KUVQUULDCUTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-23-11-15(10-22-23)18-13-24(12-14-5-3-4-6-17(14)18)28(25,26)16-7-8-20(27-2)19(21)9-16/h3-11,18H,12-13H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 401.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121198653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).