2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline

C15H23NO3S — CID 110289255

IUPAC2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCS(=O)(=O)N1CCc2ccc(OC)cc2C1C
InChIInChI=1S/C15H23NO3S/c1-4-5-10-20(17,18)16-9-8-13-6-7-14(19-3)11-15(13)12(16)2/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyQXUXETFAJKLDHG-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.74
Rot. Bonds5

About 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline

2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110289255) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID110289255
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCS(=O)(=O)N1CCc2ccc(OC)cc2C1C
InChIInChI=1S/C15H23NO3S/c1-4-5-10-20(17,18)16-9-8-13-6-7-14(19-3)11-15(13)12(16)2/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyQXUXETFAJKLDHG-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110633742
1-butylsulfonyl-5-methoxy-2,3-dihydroindole
CID 110714111
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 110357551
N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110307975
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 126446828
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695
N-[3-[[(8aS,12aR,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]hexane-1-sulfonamide
CID 67881696
2-cyclopentyl-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110354362

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline (CID 110289255) is 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline is CCCCS(=O)(=O)N1CCc2ccc(OC)cc2C1C.
What is the InChIKey of 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QXUXETFAJKLDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-5-10-20(17,18)16-9-8-13-6-7-14(19-3)11-15(13)12(16)2/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 297.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110289255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).