[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide

C21H23N3O3S — CID 42618141

IUPAC[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIInChI=1S/C21H23N3O3S/c22-28(25,26)14-15-1-3-16(4-2-15)20-11-17-5-8-24-13-18(17)12-21(20)27-19-6-9-23-10-7-19/h1-5,8,11-13,19,23H,6-7,9-10,14H2,(H2,22,25,26)
InChIKeyAKTVIHKKGSLCNW-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.82
Rot. Bonds5

About [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide

[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide (PubChem CID 42618141) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide
PubChem CID42618141
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIInChI=1S/C21H23N3O3S/c22-28(25,26)14-15-1-3-16(4-2-15)20-11-17-5-8-24-13-18(17)12-21(20)27-19-6-9-23-10-7-19/h1-5,8,11-13,19,23H,6-7,9-10,14H2,(H2,22,25,26)
InChIKeyAKTVIHKKGSLCNW-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-Piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide
CID 42618140
[3-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618142
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618143
6-Phenyl-7-(piperidin-4-yloxy)isoquinoline
CID 42618144
4-[7-(1-Ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
CID 42618151
6-Phenyl-7-piperidin-3-yloxyisoquinoline
CID 42618153
6-Phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
CID 42618154
4-(7-Piperidin-3-yloxyisoquinolin-6-yl)benzenesulfonamide
CID 42618155
4-[7-(Piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
CID 42618156
4-[7-(Piperidin-4-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
CID 42618158
Benzyloxyisoquinoline, 6
CID 42618163
7-Piperidin-4-yloxyisoquinoline
CID 42618152

Frequently Asked Questions

What is the IUPAC name of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide?
The IUPAC name of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide (CID 42618141) is [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide.
What is the SMILES notation for [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide?
The canonical SMILES for [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1.
What is the InChIKey of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide?
The InChIKey is AKTVIHKKGSLCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-28(25,26)14-15-1-3-16(4-2-15)20-11-17-5-8-24-13-18(17)12-21(20)27-19-6-9-23-10-7-19/h1-5,8,11-13,19,23H,6-7,9-10,14H2,(H2,22,25,26).
What are the key properties of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide?
[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 42618141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).