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

C20H26N2O5S2 — CID 16926598

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1
InChIInChI=1S/C20H26N2O5S2/c1-3-13-27-19-7-9-20(10-8-19)29(25,26)21-18-6-5-16-11-12-22(15-17(16)14-18)28(23,24)4-2/h5-10,14,21H,3-4,11-13,15H2,1-2H3
InChIKeyZERDKSKHLSMHIL-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.98
Rot. Bonds8

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide (PubChem CID 16926598) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
PubChem CID16926598
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1
InChIInChI=1S/C20H26N2O5S2/c1-3-13-27-19-7-9-20(10-8-19)29(25,26)21-18-6-5-16-11-12-22(15-17(16)14-18)28(23,24)4-2/h5-10,14,21H,3-4,11-13,15H2,1-2H3
InChIKeyZERDKSKHLSMHIL-UHFFFAOYSA-N
XLogP2.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.98
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
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16926551
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide
CID 16926583
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
CID 71796561
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-propoxybenzenesulfonamide
CID 42388579
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631
4-ethoxy-3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926702

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide (CID 16926598) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide?
The InChIKey is ZERDKSKHLSMHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-3-13-27-19-7-9-20(10-8-19)29(25,26)21-18-6-5-16-11-12-22(15-17(16)14-18)28(23,24)4-2/h5-10,14,21H,3-4,11-13,15H2,1-2H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide has a molecular weight of 438.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 16926598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).