N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide

C23H30N2O5S2 — CID 4893655

IUPACN-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C23H30N2O5S2/c1-16-5-7-19(8-6-16)32(27,28)24-20(10-12-31-4)23(26)25-11-9-17-13-21(29-2)22(30-3)14-18(17)15-25/h5-8,13-14,20,24H,9-12,15H2,1-4H3
InChIKeyIIJVILVUUVOHNL-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.00
Rot. Bonds9

About N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 4893655) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID4893655
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC NameN-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C23H30N2O5S2/c1-16-5-7-19(8-6-16)32(27,28)24-20(10-12-31-4)23(26)25-11-9-17-13-21(29-2)22(30-3)14-18(17)15-25/h5-8,13-14,20,24H,9-12,15H2,1-4H3
InChIKeyIIJVILVUUVOHNL-UHFFFAOYSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (CID 4893655) is N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is COc1cc2c(cc1OC)CN(C(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is IIJVILVUUVOHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-16-5-7-19(8-6-16)32(27,28)24-20(10-12-31-4)23(26)25-11-9-17-13-21(29-2)22(30-3)14-18(17)15-25/h5-8,13-14,20,24H,9-12,15H2,1-4H3.
What are the key properties of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 478.64 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4893655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).