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

C25H26N2O4S — CID 126139757

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N2O4S/c28-25(27-17-15-21-8-4-5-9-22(21)18-27)19-31-23-10-12-24(13-11-23)32(29,30)26-16-14-20-6-2-1-3-7-20/h1-13,26H,14-19H2
InChIKeyKYNKOMXTSRANRG-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.17
Rot. Bonds8

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

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 126139757) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID126139757
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N2O4S/c28-25(27-17-15-21-8-4-5-9-22(21)18-27)19-31-23-10-12-24(13-11-23)32(29,30)26-16-14-20-6-2-1-3-7-20/h1-13,26H,14-19H2
InChIKeyKYNKOMXTSRANRG-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.17
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-phenylbenzenesulfonamide
CID 25250347
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
N-benzyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 126202255
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
N,N-dibenzyl-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 126117629
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethylbenzenesulfonamide
CID 110370913
2-[4-[2-(benzenesulfonamido)ethyl]phenoxy]acetamide
CID 19388075
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide (CID 126139757) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide is O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is KYNKOMXTSRANRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-25(27-17-15-21-8-4-5-9-22(21)18-27)19-31-23-10-12-24(13-11-23)32(29,30)26-16-14-20-6-2-1-3-7-20/h1-13,26H,14-19H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.17, 8 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-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 126139757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).