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

• ChemBase ID: 263555
• Molecular Formular: C8H12ClN3O4S
• Molecular Mass: 281.71658
• Monoisotopic Mass: 281.02370456
• SMILES: S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H11N3O4S.ClH/c9-5-6-10-16(14,15)8-3-1-7(2-4-8)11(12)13;/h1-4,10H,5-6,9H2;1H
• InChIKey: YDKQNKONJGPPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196119
• PubChem SID: 164319465
• PubChem CID: 45792373

CALCULATED PROPERTIES

• Acid pKa: 9.691713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9872546
• LogD (pH = 7.4): -1.7630506
• Log P: -0.48882163
• Molar Refractivity: 58.3871 cm^3
• Polarizability: 22.797482 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%