N-(2-aminoethyl)-4-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase ID: 255474
• Molecular Formular: C9H15ClN2O3S
• Molecular Mass: 266.745
• Monoisotopic Mass: 266.04919103
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C9H14N2O3S.ClH/c1-14-8-2-4-9(5-3-8)15(12,13)11-7-6-10;/h2-5,11H,6-7,10H2,1H3;1H
• InChIKey: RMPYQPXGITVTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-methoxybenzenesulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)-4-methoxybenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09971593
• PubChem SID: 164311384
• PubChem CID: 42943459

CALCULATED PROPERTIES

• Acid pKa: 10.471013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0875266
• LogD (pH = 7.4): -1.871492
• Log P: -0.31974584
• Molar Refractivity: 57.5256 cm^3
• Polarizability: 23.358316 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%