1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C17H21N3O4S — CID 44574250

IUPAC1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2
InChIInChI=1S/C17H21N3O4S/c1-23-15-9-12-7-8-20(25(19,21)22)17(14(12)10-16(15)24-2)11-3-5-13(18)6-4-11/h3-6,9-10,17H,7-8,18H2,1-2H3,(H2,19,21,22)
InChIKeyLRJPUNGMUDNTMG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.44
Rot. Bonds4

About 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide

1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 44574250) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID44574250
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2
InChIInChI=1S/C17H21N3O4S/c1-23-15-9-12-7-8-20(25(19,21)22)17(14(12)10-16(15)24-2)11-3-5-13(18)6-4-11/h3-6,9-10,17H,7-8,18H2,1-2H3,(H2,19,21,22)
InChIKeyLRJPUNGMUDNTMG-UHFFFAOYSA-N
XLogP1.44
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 56807771
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
(1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 2529792
4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
CID 40844482
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 44574250) is 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2.
What is the InChIKey of 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is LRJPUNGMUDNTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-23-15-9-12-7-8-20(25(19,21)22)17(14(12)10-16(15)24-2)11-3-5-13(18)6-4-11/h3-6,9-10,17H,7-8,18H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 363.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 44574250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).