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

C25H26N2O4S — CID 1293061

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-19(20-7-3-2-4-8-20)26-32(29,30)24-13-11-23(12-14-24)31-18-25(28)27-16-15-21-9-5-6-10-22(21)17-27/h2-14,19,26H,15-18H2,1H3/t19-/m1/s1
InChIKeyXDXKXSRBJQXQMT-LJQANCHMSA-N
MW450.56 g/mol
LogP3.69
Rot. Bonds7

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

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide (PubChem CID 1293061) 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-[(1R)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
PubChem CID1293061
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-19(20-7-3-2-4-8-20)26-32(29,30)24-13-11-23(12-14-24)31-18-25(28)27-16-15-21-9-5-6-10-22(21)17-27/h2-14,19,26H,15-18H2,1H3/t19-/m1/s1
InChIKeyXDXKXSRBJQXQMT-LJQANCHMSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 4213059
4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
ethyl 4-[2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 126156286
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 126139757
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
2-acetyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984534
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-propan-2-ylacetamide
CID 1006268
N-phenyl-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126130695

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide (CID 1293061) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide is C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The InChIKey is XDXKXSRBJQXQMT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-19(20-7-3-2-4-8-20)26-32(29,30)24-13-11-23(12-14-24)31-18-25(28)27-16-15-21-9-5-6-10-22(21)17-27/h2-14,19,26H,15-18H2,1H3/t19-/m1/s1.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.69, 7 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-[(1R)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 1293061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).