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

• ChemBase ID: 242561
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: S(=O)(=O)(c1c2c(cncc2)ccc1)NCCNCCC
• Canonical SMILES: CCCNCCNS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3
• InChIKey: CKDFSYRDWGXMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
• IUPAC Traditional name: N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
• Synonyms: N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide

Database IDs

• MDL Number: MFCD22566068
• PubChem SID: 164298471
• PubChem CID: 14416534

CALCULATED PROPERTIES

• Acid pKa: 10.097429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0251367
• LogD (pH = 7.4): -0.6997352
• Log P: 0.78920364
• Molar Refractivity: 79.4029 cm^3
• Polarizability: 32.94975 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%