N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide

C26H28N2O5S — CID 24609017

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C26H28N2O5S/c1-19-8-7-11-23(14-19)34(30,31)28(22-9-5-4-6-10-22)18-26(29)27-13-12-20-15-24(32-2)25(33-3)16-21(20)17-27/h4-11,14-16H,12-13,17-18H2,1-3H3
InChIKeyYYMNWCCXNUTGBX-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide (PubChem CID 24609017) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
PubChem CID24609017
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C26H28N2O5S/c1-19-8-7-11-23(14-19)34(30,31)28(22-9-5-4-6-10-22)18-26(29)27-13-12-20-15-24(32-2)25(33-3)16-21(20)17-27/h4-11,14-16H,12-13,17-18H2,1-3H3
InChIKeyYYMNWCCXNUTGBX-UHFFFAOYSA-N
XLogP3.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 2898690
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123798
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1306203
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 51343226
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 24606611
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
CID 43899977
N-[(2-methoxyphenyl)methyl]-2-(N-(3-methylphenyl)sulfonylanilino)acetamide
CID 26564448
N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3-methylbenzenesulfonamide
CID 42971246
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)acetamide
CID 113168503

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide (CID 24609017) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide is COc1cc2c(cc1OC)CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C)c1)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide?
The InChIKey is YYMNWCCXNUTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-19-8-7-11-23(14-19)34(30,31)28(22-9-5-4-6-10-22)18-26(29)27-13-12-20-15-24(32-2)25(33-3)16-21(20)17-27/h4-11,14-16H,12-13,17-18H2,1-3H3.
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 24609017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).