4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide

C21H23N3O3S — CID 42618156

IUPAC4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIInChI=1S/C21H23N3O3S/c22-28(25,26)19-5-3-16(4-6-19)20-10-17-7-9-24-13-18(17)11-21(20)27-14-15-2-1-8-23-12-15/h3-7,9-11,13,15,23H,1-2,8,12,14H2,(H2,22,25,26)
InChIKeyYYCVMZMWSRQJQI-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.93
Rot. Bonds5

About 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide

4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide (PubChem CID 42618156) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
PubChem CID42618156
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIInChI=1S/C21H23N3O3S/c22-28(25,26)19-5-3-16(4-6-19)20-10-17-7-9-24-13-18(17)11-21(20)27-14-15-2-1-8-23-12-15/h3-7,9-11,13,15,23H,1-2,8,12,14H2,(H2,22,25,26)
InChIKeyYYCVMZMWSRQJQI-UHFFFAOYSA-N
XLogP2.93
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide (CID 42618156) is 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1.
What is the InChIKey of 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide?
The InChIKey is YYCVMZMWSRQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-28(25,26)19-5-3-16(4-6-19)20-10-17-7-9-24-13-18(17)11-21(20)27-14-15-2-1-8-23-12-15/h3-7,9-11,13,15,23H,1-2,8,12,14H2,(H2,22,25,26).
What are the key properties of 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide?
4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 42618156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).