N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide

C24H25N3O5S2 — CID 16926497

IUPACN-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c(C)c1
InChIInChI=1S/C24H25N3O5S2/c1-17-14-21(25-18(2)28)10-11-24(17)33(29,30)26-22-9-8-19-12-13-27(16-20(19)15-22)34(31,32)23-6-4-3-5-7-23/h3-11,14-15,26H,12-13,16H2,1-2H3,(H,25,28)
InChIKeyDEARYJGWSIBPFK-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.50
Rot. Bonds6

About N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide

N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide (PubChem CID 16926497) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide
PubChem CID16926497
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC NameN-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c(C)c1
InChIInChI=1S/C24H25N3O5S2/c1-17-14-21(25-18(2)28)10-11-24(17)33(29,30)26-22-9-8-19-12-13-27(16-20(19)15-22)34(31,32)23-6-4-3-5-7-23/h3-11,14-15,26H,12-13,16H2,1-2H3,(H,25,28)
InChIKeyDEARYJGWSIBPFK-UHFFFAOYSA-N
XLogP3.50
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorobenzenesulfonamide
CID 16926448
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
CID 16930774
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926119

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide (CID 16926497) is N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c(C)c1.
What is the InChIKey of N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide?
The InChIKey is DEARYJGWSIBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-17-14-21(25-18(2)28)10-11-24(17)33(29,30)26-22-9-8-19-12-13-27(16-20(19)15-22)34(31,32)23-6-4-3-5-7-23/h3-11,14-15,26H,12-13,16H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide?
N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide has a molecular weight of 499.61 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 16926497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).