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

• ChemBase ID: 276010
• Molecular Formular: C8H12ClN3O4S
• Molecular Mass: 281.71658
• Monoisotopic Mass: 281.02370456
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H11N3O4S.ClH/c9-5-6-10-16(14,15)8-4-2-1-3-7(8)11(12)13;/h1-4,10H,5-6,9H2;1H
• InChIKey: ZEWOSYWRSUZSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366919
• PubChem SID: 164331920
• PubChem CID: 53384390

CALCULATED PROPERTIES

• Acid pKa: 8.586782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9623322
• LogD (pH = 7.4): -1.6729562
• Log P: -0.70900404
• Molar Refractivity: 58.3871 cm^3
• Polarizability: 22.801733 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%