2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

C21H23N3O2S — CID 121198639

IUPAC2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c1
InChIInChI=1S/C21H23N3O2S/c1-15-8-9-16(2)21(10-15)27(25,26)24-13-17-6-4-5-7-19(17)20(14-24)18-11-22-23(3)12-18/h4-12,20H,13-14H2,1-3H3
InChIKeyRBOROTFAXUTURK-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.37
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 121198639) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID121198639
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c1
InChIInChI=1S/C21H23N3O2S/c1-15-8-9-16(2)21(10-15)27(25,26)24-13-17-6-4-5-7-19(17)20(14-24)18-11-22-23(3)12-18/h4-12,20H,13-14H2,1-3H3
InChIKeyRBOROTFAXUTURK-UHFFFAOYSA-N
XLogP3.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dichlorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198681
2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121023024
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451
2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198653
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
(3R,3aS,6aS)-5-(2,5-dimethylphenyl)sulfonyl-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709408
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121198544
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one
CID 121198483
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (CID 121198639) is 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RBOROTFAXUTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-8-9-16(2)21(10-15)27(25,26)24-13-17-6-4-5-7-19(17)20(14-24)18-11-22-23(3)12-18/h4-12,20H,13-14H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 381.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121198639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).