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

C18H19N3O2S — CID 15296927

IUPACN-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C18H19N3O2S/c22-24(23,18-8-4-7-16-14-19-10-9-17(16)18)21-12-11-20-13-15-5-2-1-3-6-15/h1-10,14,20-21H,11-13H2
InChIKeyZTJCSTLGCMXYAT-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.30
Rot. Bonds7

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

N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide (PubChem CID 15296927) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide
PubChem CID15296927
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C18H19N3O2S/c22-24(23,18-8-4-7-16-14-19-10-9-17(16)18)21-12-11-20-13-15-5-2-1-3-6-15/h1-10,14,20-21H,11-13H2
InChIKeyZTJCSTLGCMXYAT-UHFFFAOYSA-N
XLogP2.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzylamino)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide (CID 15296927) is N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is ZTJCSTLGCMXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-24(23,18-8-4-7-16-14-19-10-9-17(16)18)21-12-11-20-13-15-5-2-1-3-6-15/h1-10,14,20-21H,11-13H2.
What are the key properties of N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide?
N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 341.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 15296927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).