N-[2-(diethylamino)ethyl]-4-methanesulfonamidobenzamide

• ChemBase ID: 129437
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: O=S(=O)(Nc1ccc(cc1)C(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
• InChI: InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)
• InChIKey: KHYPYQZQJSBPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-4-methanesulfonamidobenzamide
• IUPAC Traditional name: sematilide
• Synonyms: Sematilide

Database IDs

• CAS Number: 101526-62-9
• PubChem SID: 162223731
• PubChem CID: 58505
• CHEMBL: 95804
• Chemspider ID: 52715
• MeSH Name: Sematilide
• Wikipedia Title: Sematilide

CALCULATED PROPERTIES

• Acid pKa: 8.68619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0568163
• LogD (pH = 7.4): -1.4820797
• Log P: -0.4289804
• Molar Refractivity: 84.2326 cm^3
• Polarizability: 32.90129 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true