4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide

C25H26N2O5S — CID 2514575

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)CC2
InChIInChI=1S/C25H26N2O5S/c1-26(21-7-5-4-6-8-21)33(29,30)22-11-9-18(10-12-22)25(28)27-14-13-19-15-23(31-2)24(32-3)16-20(19)17-27/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyGBGFDZGRBVDJAQ-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.73
Rot. Bonds6

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 2514575) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
PubChem CID2514575
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)CC2
InChIInChI=1S/C25H26N2O5S/c1-26(21-7-5-4-6-8-21)33(29,30)22-11-9-18(10-12-22)25(28)27-14-13-19-15-23(31-2)24(32-3)16-20(19)17-27/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyGBGFDZGRBVDJAQ-UHFFFAOYSA-N
XLogP3.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6,7-Dimethoxy-3,4-Dihydro-1h-Isoquinolin-2-Yl)carbonyl]benzenesulfonamide
CID 122189301
4-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxoazetidin-1-yl]benzenesulfonamide
CID 134131189
4-(6-Methoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137638637
4-(1-(4-Fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137639095
4-(1-(4-Chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137661359
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 4850860
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 1304330
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
(4-(azepan-1-ylsulfonyl)phenyl)(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1861861
N-(4-benzenesulfonamidophenyl)-3,4-dimethoxybenzamide
CID 2140111
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2537124
N-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)-N-methylbenzenesulfonamide
CID 2928869

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide (CID 2514575) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide is COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is GBGFDZGRBVDJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-26(21-7-5-4-6-8-21)33(29,30)22-11-9-18(10-12-22)25(28)27-14-13-19-15-23(31-2)24(32-3)16-20(19)17-27/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2514575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).