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

• ChemBase ID: 264991
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cc(Cl)ccc1)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C8H11ClN2O2S/c9-7-2-1-3-8(6-7)14(12,13)11-5-4-10/h1-3,6,11H,4-5,10H2
• InChIKey: DOXUESDERQUULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-chlorobenzenesulfonamide
• Synonyms: N-(2-aminoethyl)-3-chlorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD13378736
• PubChem SID: 164320901
• PubChem CID: 25658271

CALCULATED PROPERTIES

• Acid pKa: 9.642883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3209615
• LogD (pH = 7.4): -1.0901186
• Log P: 0.15021935
• Molar Refractivity: 55.8672 cm^3
• Polarizability: 22.735939 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%