2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C17H19NO3S — CID 753266

IUPAC2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H19NO3S/c1-13-7-8-16(21-2)17(11-13)22(19,20)18-10-9-14-5-3-4-6-15(14)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyOMINQTDUUSFKGX-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.75
Rot. Bonds3

About 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 753266) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID753266
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H19NO3S/c1-13-7-8-16(21-2)17(11-13)22(19,20)18-10-9-14-5-3-4-6-15(14)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyOMINQTDUUSFKGX-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
(8aR,12aS,13aS)-12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307725
2-(Phenylsulfonyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412616
6,7-Dimethoxy-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
CID 1072691
1-Benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 2293923
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
2-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 667700
N,N-dibenzyl-2,5-dimethoxybenzenesulfonamide
CID 1339330
1,4-Bis[(2-methoxy-5-methylphenyl)sulfonyl]-2-methylpiperazine
CID 2897110
2-(Phenylsulfonyl)-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412617
2-[(2,5-Dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 756352
2-(Benzenesulfonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 47644

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 753266) is 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OMINQTDUUSFKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-7-8-16(21-2)17(11-13)22(19,20)18-10-9-14-5-3-4-6-15(14)12-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 317.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 753266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).