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

C26H28N2O3S — CID 2896841

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19-8-12-25(13-9-19)32(30,31)28(24-11-10-20(2)21(3)16-24)18-26(29)27-15-14-22-6-4-5-7-23(22)17-27/h4-13,16H,14-15,17-18H2,1-3H3
InChIKeySJSHBGAJLMHJCS-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.39
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide (PubChem CID 2896841) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide
PubChem CID2896841
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19-8-12-25(13-9-19)32(30,31)28(24-11-10-20(2)21(3)16-24)18-26(29)27-15-14-22-6-4-5-7-23(22)17-27/h4-13,16H,14-15,17-18H2,1-3H3
InChIKeySJSHBGAJLMHJCS-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide (CID 2896841) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is SJSHBGAJLMHJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19-8-12-25(13-9-19)32(30,31)28(24-11-10-20(2)21(3)16-24)18-26(29)27-15-14-22-6-4-5-7-23(22)17-27/h4-13,16H,14-15,17-18H2,1-3H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 4.39, 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-(3,4-dimethylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2896841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).