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

C12H15N3O2S — CID 3540

IUPACN-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
SMILESCNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChIKeyPJWUXKNZVMEPPH-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.73
Rot. Bonds5

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

N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide (PubChem CID 3540) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
PubChem CID3540
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
SMILESCNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChIKeyPJWUXKNZVMEPPH-UHFFFAOYSA-N
XLogP0.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide (CID 3540) is N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide is CNCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is PJWUXKNZVMEPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3.
What are the key properties of N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide?
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 265.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 3540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).