2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C20H25NO3S — CID 2059852

IUPAC2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H25NO3S/c1-14(2)18-12-20(19(24-4)11-15(18)3)25(22,23)21-10-9-16-7-5-6-8-17(16)13-21/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyAFIJFZVKBQGLAW-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.87
Rot. Bonds4

About 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 2059852) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID2059852
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H25NO3S/c1-14(2)18-12-20(19(24-4)11-15(18)3)25(22,23)21-10-9-16-7-5-6-8-17(16)13-21/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyAFIJFZVKBQGLAW-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylmorpholine
CID 747368
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669807
1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 1289983
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
CID 20974298
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
1,4-bis[(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl]piperazine
CID 71671530
2-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 4914550

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 2059852) is 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AFIJFZVKBQGLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14(2)18-12-20(19(24-4)11-15(18)3)25(22,23)21-10-9-16-7-5-6-8-17(16)13-21/h5-8,11-12,14H,9-10,13H2,1-4H3.
What are the key properties of 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 359.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2059852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).