4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide

C22H23N3O4S — CID 42618149

IUPAC4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
SMILESCC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C22H23N3O4S/c1-15(26)25-10-7-19(8-11-25)29-22-13-18-14-24-9-6-17(18)12-21(22)16-2-4-20(5-3-16)30(23,27)28/h2-6,9,12-14,19H,7-8,10-11H2,1H3,(H2,23,27,28)
InChIKeyVNYNKUYRGDBEEL-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.94
Rot. Bonds4

About 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide

4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide (PubChem CID 42618149) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
PubChem CID42618149
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
SMILESCC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C22H23N3O4S/c1-15(26)25-10-7-19(8-11-25)29-22-13-18-14-24-9-6-17(18)12-21(22)16-2-4-20(5-3-16)30(23,27)28/h2-6,9,12-14,19H,7-8,10-11H2,1H3,(H2,23,27,28)
InChIKeyVNYNKUYRGDBEEL-UHFFFAOYSA-N
XLogP2.94
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide (CID 42618149) is 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide is CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
The InChIKey is VNYNKUYRGDBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15(26)25-10-7-19(8-11-25)29-22-13-18-14-24-9-6-17(18)12-21(22)16-2-4-20(5-3-16)30(23,27)28/h2-6,9,12-14,19H,7-8,10-11H2,1H3,(H2,23,27,28).
What are the key properties of 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-acetylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 42618149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).