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

C25H26N2O3S — CID 51343226

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H26N2O3S/c1-19-12-13-20(2)24(16-19)27(31(29,30)23-10-4-3-5-11-23)18-25(28)26-15-14-21-8-6-7-9-22(21)17-26/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyLPGIIKYMZSYPCX-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.08
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide (PubChem CID 51343226) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
PubChem CID51343226
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H26N2O3S/c1-19-12-13-20(2)24(16-19)27(31(29,30)23-10-4-3-5-11-23)18-25(28)26-15-14-21-8-6-7-9-22(21)17-26/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyLPGIIKYMZSYPCX-UHFFFAOYSA-N
XLogP4.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 51343926
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
CID 50891647
N-(2,5-dimethylphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1339263
4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1143165
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 24609017
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30212131
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 1090631
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 23795569

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide (CID 51343226) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide is Cc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is LPGIIKYMZSYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-19-12-13-20(2)24(16-19)27(31(29,30)23-10-4-3-5-11-23)18-25(28)26-15-14-21-8-6-7-9-22(21)17-26/h3-13,16H,14-15,17-18H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 51343226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).