3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate

• ChemBase ID: 57765
• Molecular Formular: C18H17ClN2O4S
• Molecular Mass: 392.85658
• Monoisotopic Mass: 392.05975571
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)OCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C18H17ClN2O4S/c19-16(13-7-2-1-3-8-13)18(22)25-12-6-11-20-17-14-9-4-5-10-15(14)26(23,24)21-17/h1-5,7-10,16H,6,11-12H2,(H,20,21)
• InChIKey: ZYKGVPQTTVISKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate
• IUPAC Traditional name: 3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate
• Synonyms: 3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-propyl chloro(phenyl)acetate

Database IDs

• MDL Number: MFCD02315022
• PubChem SID: 162062528
• PubChem CID: 3812329

CALCULATED PROPERTIES

• Acid pKa: 19.782785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.628737
• LogD (pH = 7.4): 2.628902
• Log P: 2.628904
• Molar Refractivity: 98.5684 cm^3
• Polarizability: 38.870132 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false