4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide

C19H22N2O4S — CID 90524927

IUPAC4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1C
InChIInChI=1S/C19H22N2O4S/c1-4-25-18-12(2)9-16(10-13(18)3)26(23,24)21-15-6-5-14-7-8-20-19(22)17(14)11-15/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,20,22)
InChIKeyDQACGVAUBCPXTB-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.79
Rot. Bonds5

About 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide

4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 90524927) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID90524927
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1C
InChIInChI=1S/C19H22N2O4S/c1-4-25-18-12(2)9-16(10-13(18)3)26(23,24)21-15-6-5-14-7-8-20-19(22)17(14)11-15/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,20,22)
InChIKeyDQACGVAUBCPXTB-UHFFFAOYSA-N
XLogP2.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 177299347
4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524858
2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524864
4-ethoxy-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3,5-dimethylbenzenesulfonamide
CID 43990641
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 90524932
2-(4-ethoxyphenyl)-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)acetamide
CID 90524772
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 56793124
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2-propylpentanamide
CID 90524726
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 16826950
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524964
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide (CID 90524927) is 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide is CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1C.
What is the InChIKey of 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is DQACGVAUBCPXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-4-25-18-12(2)9-16(10-13(18)3)26(23,24)21-15-6-5-14-7-8-20-19(22)17(14)11-15/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,20,22).
What are the key properties of 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 374.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 90524927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).