4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide

C17H20N2O4S — CID 46871889

IUPAC4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2
InChIInChI=1S/C17H20N2O4S/c1-22-15-9-12-7-8-19-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)24(18,20)21/h3-6,9-10,17,19H,7-8H2,1-2H3,(H2,18,20,21)
InChIKeyILYZTAPALYJTGK-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.59
Rot. Bonds4

About 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide

4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide (PubChem CID 46871889) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide
PubChem CID46871889
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2
InChIInChI=1S/C17H20N2O4S/c1-22-15-9-12-7-8-19-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)24(18,20)21/h3-6,9-10,17,19H,7-8H2,1-2H3,(H2,18,20,21)
InChIKeyILYZTAPALYJTGK-UHFFFAOYSA-N
XLogP1.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
The IUPAC name of 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide (CID 46871889) is 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide is COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2.
What is the InChIKey of 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
The InChIKey is ILYZTAPALYJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-22-15-9-12-7-8-19-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)24(18,20)21/h3-6,9-10,17,19H,7-8H2,1-2H3,(H2,18,20,21).
What are the key properties of 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide is sourced from PubChem (CID 46871889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).