2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H22N2O5S — CID 110644282

IUPAC2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C19H22N2O5S/c1-20-27(23,24)16-6-4-13-8-9-21(12-15(13)10-16)19(22)14-5-7-17(25-2)18(11-14)26-3/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyCMLSNVSVWHNESM-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.81
Rot. Bonds5

About 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644282) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644282
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C19H22N2O5S/c1-20-27(23,24)16-6-4-13-8-9-21(12-15(13)10-16)19(22)14-5-7-17(25-2)18(11-14)26-3/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyCMLSNVSVWHNESM-UHFFFAOYSA-N
XLogP1.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644273
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 38408399
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
2-acetyl-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300869
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate
CID 11320257
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644282) is 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(OC)c(OC)c1)CC2.
What is the InChIKey of 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is CMLSNVSVWHNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-20-27(23,24)16-6-4-13-8-9-21(12-15(13)10-16)19(22)14-5-7-17(25-2)18(11-14)26-3/h4-7,10-11,20H,8-9,12H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 390.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).