3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide

C20H21N3O3S — CID 42618139

IUPAC3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIInChI=1S/C20H21N3O3S/c21-27(24,25)18-3-1-2-15(10-18)19-11-14-4-7-23-13-16(14)12-20(19)26-17-5-8-22-9-6-17/h1-4,7,10-13,17,22H,5-6,8-9H2,(H2,21,24,25)
InChIKeyYRJJHSHJVQPPNR-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.68
Rot. Bonds4

About 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide

3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide (PubChem CID 42618139) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide
PubChem CID42618139
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIInChI=1S/C20H21N3O3S/c21-27(24,25)18-3-1-2-15(10-18)19-11-14-4-7-23-13-16(14)12-20(19)26-17-5-8-22-9-6-17/h1-4,7,10-13,17,22H,5-6,8-9H2,(H2,21,24,25)
InChIKeyYRJJHSHJVQPPNR-UHFFFAOYSA-N
XLogP2.68
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide?
The IUPAC name of 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide (CID 42618139) is 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1.
What is the InChIKey of 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide?
The InChIKey is YRJJHSHJVQPPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c21-27(24,25)18-3-1-2-15(10-18)19-11-14-4-7-23-13-16(14)12-20(19)26-17-5-8-22-9-6-17/h1-4,7,10-13,17,22H,5-6,8-9H2,(H2,21,24,25).
What are the key properties of 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide?
3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 42618139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).