N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide

C27H30N2O7S — CID 1306203

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H30N2O7S/c1-33-21-9-11-24(34-2)23(15-21)29(37(31,32)22-10-12-25(35-3)26(16-22)36-4)18-27(30)28-14-13-19-7-5-6-8-20(19)17-28/h5-12,15-16H,13-14,17-18H2,1-4H3
InChIKeySAEBXEUIMHUGFL-UHFFFAOYSA-N
MW526.61 g/mol
LogP3.50
Rot. Bonds9

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 1306203) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
PubChem CID1306203
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H30N2O7S/c1-33-21-9-11-24(34-2)23(15-21)29(37(31,32)22-10-12-25(35-3)26(16-22)36-4)18-27(30)28-14-13-19-7-5-6-8-20(19)17-28/h5-12,15-16H,13-14,17-18H2,1-4H3
InChIKeySAEBXEUIMHUGFL-UHFFFAOYSA-N
XLogP3.50
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 2898690
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
N-(2,5-dimethoxyphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1139820
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)benzenesulfonamide
CID 51343508
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 3890580
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 24609017
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000941
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 51343226
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126131225
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135699605

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide (CID 1306203) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is SAEBXEUIMHUGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-33-21-9-11-24(34-2)23(15-21)29(37(31,32)22-10-12-25(35-3)26(16-22)36-4)18-27(30)28-14-13-19-7-5-6-8-20(19)17-28/h5-12,15-16H,13-14,17-18H2,1-4H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 526.61 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 1306203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).