N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide

C25H26N2O4S — CID 92649184

IUPACN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
SMILESCCN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-2-27(32(29,30)24-10-4-3-5-11-24)22-12-14-23(15-13-22)31-19-25(28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15H,2,16-19H2,1H3
InChIKeyZJHVTGKYMPHCMY-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.87
Rot. Bonds7

About N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide (PubChem CID 92649184) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
PubChem CID92649184
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
SMILESCCN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-2-27(32(29,30)24-10-4-3-5-11-24)22-12-14-23(15-13-22)31-19-25(28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15H,2,16-19H2,1H3
InChIKeyZJHVTGKYMPHCMY-UHFFFAOYSA-N
XLogP3.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
N-ethyl-4-methyl-N-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]benzenesulfonamide
CID 92649285
N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]benzenesulfonamide
CID 17247064
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 126139757
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30262608
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide (CID 92649184) is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide is CCN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide?
The InChIKey is ZJHVTGKYMPHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-27(32(29,30)24-10-4-3-5-11-24)22-12-14-23(15-13-22)31-19-25(28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15H,2,16-19H2,1H3.
What are the key properties of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide?
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 92649184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).