3-(1,1-dioxo-1λ6,2-thiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

• ChemBase ID: 221339
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: S1(=O)(=O)N(c2cc(C(=O)NCCc3c[nH]c4c3cccc4)ccc2)CCCC1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCCS1(=O)=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O3S/c25-21(22-11-10-17-15-23-20-9-2-1-8-19(17)20)16-6-5-7-18(14-16)24-12-3-4-13-28(24,26)27/h1-2,5-9,14-15,23H,3-4,10-13H2,(H,22,25)
• InChIKey: OBVFCIJTFZGCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164277249
• PubChem CID: 7686133

CALCULATED PROPERTIES

• Acid pKa: 14.82276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3142602
• LogD (pH = 7.4): 2.3142605
• Log P: 2.3142605
• Molar Refractivity: 109.7319 cm^3
• Polarizability: 43.57318 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds