N-(2-aminoethyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 265110
• Molecular Formular: C8H11N3O4S
• Molecular Mass: 245.25564
• Monoisotopic Mass: 245.04702685
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O4S/c9-4-5-10-16(14,15)8-3-1-2-7(6-8)11(12)13/h1-3,6,10H,4-5,9H2
• InChIKey: VXLJBBFEKRGFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-nitrobenzenesulfonamide
• Synonyms: N-(2-aminoethyl)-3-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD02316665
• PubChem SID: 164321020
• PubChem CID: 4218598

CALCULATED PROPERTIES

• Acid pKa: 9.734194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9876246
• LogD (pH = 7.4): -1.7645563
• Log P: -0.48251086
• Molar Refractivity: 58.3871 cm^3
• Polarizability: 22.797152 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%