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

C21H28N2O5S2 — CID 16926600

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1C
InChIInChI=1S/C21H28N2O5S2/c1-4-12-28-21-9-8-20(13-16(21)3)30(26,27)22-19-7-6-17-10-11-23(15-18(17)14-19)29(24,25)5-2/h6-9,13-14,22H,4-5,10-12,15H2,1-3H3
InChIKeyLNNNEUHGYSHKAT-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.29
Rot. Bonds8

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide (PubChem CID 16926600) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide
PubChem CID16926600
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1C
InChIInChI=1S/C21H28N2O5S2/c1-4-12-28-21-9-8-20(13-16(21)3)30(26,27)22-19-7-6-17-10-11-23(15-18(17)14-19)29(24,25)5-2/h6-9,13-14,22H,4-5,10-12,15H2,1-3H3
InChIKeyLNNNEUHGYSHKAT-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide
CID 16926583
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
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
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
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-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
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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide (CID 16926600) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1C.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide?
The InChIKey is LNNNEUHGYSHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-4-12-28-21-9-8-20(13-16(21)3)30(26,27)22-19-7-6-17-10-11-23(15-18(17)14-19)29(24,25)5-2/h6-9,13-14,22H,4-5,10-12,15H2,1-3H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 3.29, 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)-3-methyl-4-propoxybenzenesulfonamide is sourced from PubChem (CID 16926600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).