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

C24H25N3O3S — CID 55409457

IUPAC3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H25N3O3S/c1-26(22-11-3-2-4-12-22)31(29,30)23-13-7-10-21(16-23)25-17-24(28)27-15-14-19-8-5-6-9-20(19)18-27/h2-13,16,25H,14-15,17-18H2,1H3
InChIKeyBIMPUTOMWMVYHA-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.51
Rot. Bonds6

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

3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 55409457) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID55409457
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H25N3O3S/c1-26(22-11-3-2-4-12-22)31(29,30)23-13-7-10-21(16-23)25-17-24(28)27-15-14-19-8-5-6-9-20(19)18-27/h2-13,16,25H,14-15,17-18H2,1H3
InChIKeyBIMPUTOMWMVYHA-UHFFFAOYSA-N
XLogP3.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46414341
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[(4-fluorophenyl)methyl]-N-methyl-2-[3-[methyl(phenyl)sulfamoyl]anilino]acetamide
CID 78793210
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
3-(2,5-dioxopyrrolidin-1-yl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]propanamide
CID 29358158
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 110370945
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 110370938

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide (CID 55409457) is 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1cccc(NCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is BIMPUTOMWMVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-26(22-11-3-2-4-12-22)31(29,30)23-13-7-10-21(16-23)25-17-24(28)27-15-14-19-8-5-6-9-20(19)18-27/h2-13,16,25H,14-15,17-18H2,1H3.
What are the key properties of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide?
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 55409457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).