3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide

C22H18N2O3S — CID 42618163

IUPAC3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1
InChIInChI=1S/C22H18N2O3S/c23-28(25,26)20-8-4-7-18(11-20)21-12-17-9-10-24-14-19(17)13-22(21)27-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,23,25,26)
InChIKeyWFQYBHCSVMMJEF-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.13
Rot. Bonds5

About 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide

3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide (PubChem CID 42618163) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide
PubChem CID42618163
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1
InChIInChI=1S/C22H18N2O3S/c23-28(25,26)20-8-4-7-18(11-20)21-12-17-9-10-24-14-19(17)13-22(21)27-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,23,25,26)
InChIKeyWFQYBHCSVMMJEF-UHFFFAOYSA-N
XLogP4.13
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide?
The IUPAC name of 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide (CID 42618163) is 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1.
What is the InChIKey of 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide?
The InChIKey is WFQYBHCSVMMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c23-28(25,26)20-8-4-7-18(11-20)21-12-17-9-10-24-14-19(17)13-22(21)27-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,23,25,26).
What are the key properties of 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide?
3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide has a molecular weight of 390.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-phenylmethoxyisoquinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 42618163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).