N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide

C20H23N3O3S — CID 11234523

IUPACN-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOCc1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C20H23N3O3S/c24-27(25,20-8-4-7-18-15-22-10-9-19(18)20)23-12-11-21-13-14-26-16-17-5-2-1-3-6-17/h1-10,15,21,23H,11-14,16H2
InChIKeyWICKFQQEEHRTMG-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.32
Rot. Bonds10

About N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide

N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide (PubChem CID 11234523) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide
PubChem CID11234523
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOCc1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C20H23N3O3S/c24-27(25,20-8-4-7-18-15-22-10-9-19(18)20)23-12-11-21-13-14-26-16-17-5-2-1-3-6-17/h1-10,15,21,23H,11-14,16H2
InChIKeyWICKFQQEEHRTMG-UHFFFAOYSA-N
XLogP2.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide (CID 11234523) is N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCCOCc1ccccc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is WICKFQQEEHRTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-27(25,20-8-4-7-18-15-22-10-9-19(18)20)23-12-11-21-13-14-26-16-17-5-2-1-3-6-17/h1-10,15,21,23H,11-14,16H2.
What are the key properties of N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide?
N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 385.49 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylmethoxyethylamino)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11234523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).