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

• ChemBase ID: 57768
• Molecular Formular: C14H17BrN2O4S
• Molecular Mass: 389.26478
• Monoisotopic Mass: 388.00924003
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)OCCCNC1=NS(=O)(=O)c2c1cccc2)Br
• InChI: InChI=1S/C14H17BrN2O4S/c1-2-11(15)14(18)21-9-5-8-16-13-10-6-3-4-7-12(10)22(19,20)17-13/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,17)
• InChIKey: QOVFAECROAOLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04083658
• PubChem SID: 162062531
• PubChem CID: 4063356

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9690725
• LogD (pH = 7.4): 1.9692543
• Log P: 1.9692566
• Molar Refractivity: 86.2119 cm^3
• Polarizability: 33.9532 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