4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide

C20H24N2O4S — CID 110289221

IUPAC4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)C(C)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C20H24N2O4S/c1-14-19-13-17(26-4)8-5-15(19)11-12-22(14)20(23)16-6-9-18(10-7-16)27(24,25)21(2)3/h5-10,13-14H,11-12H2,1-4H3
InChIKeyNMIJHCGVHVNTEC-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.70
Rot. Bonds4

About 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide

4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 110289221) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
PubChem CID110289221
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)C(C)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C20H24N2O4S/c1-14-19-13-17(26-4)8-5-15(19)11-12-22(14)20(23)16-6-9-18(10-7-16)27(24,25)21(2)3/h5-10,13-14H,11-12H2,1-4H3
InChIKeyNMIJHCGVHVNTEC-UHFFFAOYSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125171056
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(2-bromophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289200
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone
CID 110289237
N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 110288886
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 7646919
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
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 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide (CID 110289221) is 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide is COc1ccc2c(c1)C(C)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is NMIJHCGVHVNTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14-19-13-17(26-4)8-5-15(19)11-12-22(14)20(23)16-6-9-18(10-7-16)27(24,25)21(2)3/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide?
4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 110289221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).