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

C25H26N2O4S — CID 2898690

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-19-12-13-24(31-2)23(16-19)27(32(29,30)22-10-4-3-5-11-22)18-25(28)26-15-14-20-8-6-7-9-21(20)17-26/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyYIEGAWMACSWBCW-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.78
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide (PubChem CID 2898690) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
PubChem CID2898690
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-19-12-13-24(31-2)23(16-19)27(32(29,30)22-10-4-3-5-11-22)18-25(28)26-15-14-20-8-6-7-9-21(20)17-26/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyYIEGAWMACSWBCW-UHFFFAOYSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 51343226
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 1090631
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1306203
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]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 24609017
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
CID 30206139
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28633355
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(4-methylphenyl)acetamide
CID 30169948
N-(2-methoxy-5-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1148586
N-(2-methoxyphenyl)-4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1163324

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide (CID 2898690) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide is COc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide?
The InChIKey is YIEGAWMACSWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-19-12-13-24(31-2)23(16-19)27(32(29,30)22-10-4-3-5-11-22)18-25(28)26-15-14-20-8-6-7-9-21(20)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-methoxy-5-methylphenyl)benzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxy-5-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 2898690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).