4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide

C17H18N2O3S — CID 57412425

IUPAC4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
SMILESCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11H,2,9-10H2,1H3,(H2,18,20,21)
InChIKeyRUQPWGQOABAKNE-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.13
Rot. Bonds4

About 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide

4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide (PubChem CID 57412425) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
PubChem CID57412425
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
SMILESCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11H,2,9-10H2,1H3,(H2,18,20,21)
InChIKeyRUQPWGQOABAKNE-UHFFFAOYSA-N
XLogP2.13
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
The IUPAC name of 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide (CID 57412425) is 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide is CCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
The InChIKey is RUQPWGQOABAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11H,2,9-10H2,1H3,(H2,18,20,21).
What are the key properties of 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide is sourced from PubChem (CID 57412425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).