4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide

C20H26N2O5S2 — CID 16926583

IUPAC4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1C
InChIInChI=1S/C20H26N2O5S2/c1-4-27-20-9-8-19(12-15(20)3)29(25,26)21-18-7-6-16-10-11-22(14-17(16)13-18)28(23,24)5-2/h6-9,12-13,21H,4-5,10-11,14H2,1-3H3
InChIKeyKOWWMAFDFMHHFC-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.90
Rot. Bonds7

About 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide

4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide (PubChem CID 16926583) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide
PubChem CID16926583
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1C
InChIInChI=1S/C20H26N2O5S2/c1-4-27-20-9-8-19(12-15(20)3)29(25,26)21-18-7-6-16-10-11-22(14-17(16)13-18)28(23,24)5-2/h6-9,12-13,21H,4-5,10-11,14H2,1-3H3
InChIKeyKOWWMAFDFMHHFC-UHFFFAOYSA-N
XLogP2.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide
CID 16926600
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
4-ethoxy-3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926702
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16926551
4-ethoxy-3-methyl-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 42448407
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
N-(3,5-dimethylphenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 3265391

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide (CID 16926583) is 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1C.
What is the InChIKey of 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide?
The InChIKey is KOWWMAFDFMHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-4-27-20-9-8-19(12-15(20)3)29(25,26)21-18-7-6-16-10-11-22(14-17(16)13-18)28(23,24)5-2/h6-9,12-13,21H,4-5,10-11,14H2,1-3H3.
What are the key properties of 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide?
4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide has a molecular weight of 438.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 16926583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).