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

C18H20N2O3S — CID 57412426

IUPAC4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
SMILESCCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-11-23-15-5-8-17-14(12-15)9-10-20-18(17)13-3-6-16(7-4-13)24(19,21)22/h3-8,12H,2,9-11H2,1H3,(H2,19,21,22)
InChIKeyJZLBHEVJRGBJFI-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.52
Rot. Bonds5

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

4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide (PubChem CID 57412426) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
PubChem CID57412426
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
SMILESCCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-11-23-15-5-8-17-14(12-15)9-10-20-18(17)13-3-6-16(7-4-13)24(19,21)22/h3-8,12H,2,9-11H2,1H3,(H2,19,21,22)
InChIKeyJZLBHEVJRGBJFI-UHFFFAOYSA-N
XLogP2.52
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
The IUPAC name of 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide (CID 57412426) is 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide is CCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
The InChIKey is JZLBHEVJRGBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-11-23-15-5-8-17-14(12-15)9-10-20-18(17)13-3-6-16(7-4-13)24(19,21)22/h3-8,12H,2,9-11H2,1H3,(H2,19,21,22).
What are the key properties of 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide?
4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide has a molecular weight of 344.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide is sourced from PubChem (CID 57412426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).