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

C23H22N2O4S — CID 25250347

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H22N2O4S/c26-23(25-15-14-18-6-4-5-7-19(18)16-25)17-29-21-10-12-22(13-11-21)30(27,28)24-20-8-2-1-3-9-20/h1-13,24H,14-17H2
InChIKeyVDFPIGQLKFPPHO-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds6

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

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide (PubChem CID 25250347) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
PubChem CID25250347
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H22N2O4S/c26-23(25-15-14-18-6-4-5-7-19(18)16-25)17-29-21-10-12-22(13-11-21)30(27,28)24-20-8-2-1-3-9-20/h1-13,24H,14-17H2
InChIKeyVDFPIGQLKFPPHO-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 126139757
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375503
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375502
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 4010850
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide (CID 25250347) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide is O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide?
The InChIKey is VDFPIGQLKFPPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-23(25-15-14-18-6-4-5-7-19(18)16-25)17-29-21-10-12-22(13-11-21)30(27,28)24-20-8-2-1-3-9-20/h1-13,24H,14-17H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 25250347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).