N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

C19H22N2O5S — CID 2037282

IUPACN-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C19H22N2O5S/c1-13(22)20-16-4-6-17(7-5-16)27(23,24)21-9-8-14-10-18(25-2)19(26-3)11-15(14)12-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyQBIYTSZHQNGFRC-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.41
Rot. Bonds5

About N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide (PubChem CID 2037282) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
PubChem CID2037282
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C19H22N2O5S/c1-13(22)20-16-4-6-17(7-5-16)27(23,24)21-9-8-14-10-18(25-2)19(26-3)11-15(14)12-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyQBIYTSZHQNGFRC-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776
N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 4847240
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol
CID 90677210
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide (CID 2037282) is N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2.
What is the InChIKey of N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The InChIKey is QBIYTSZHQNGFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(22)20-16-4-6-17(7-5-16)27(23,24)21-9-8-14-10-18(25-2)19(26-3)11-15(14)12-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22).
What are the key properties of N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide has a molecular weight of 390.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 2037282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).