N-cyclohexyl-3-[1-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanamide

• ChemBase ID: 57763
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(CCC(=O)NC1CCCCC1)N
• Canonical SMILES: O=C(NC1CCCCC1)CCN(C1=NS(=O)(=O)c2c1cccc2)N
• InChI: InChI=1S/C16H22N4O3S/c17-20(11-10-15(21)18-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)24(22,23)19-16/h4-5,8-9,12H,1-3,6-7,10-11,17H2,(H,18,21)
• InChIKey: FCAAQYALSRZFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[1-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[1-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanamide
• Synonyms: N-Cyclohexyl-3-[1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazino]propanamide

Database IDs

• MDL Number: MFCD02039691
• PubChem SID: 162062526
• PubChem CID: 1131936

CALCULATED PROPERTIES

• Acid pKa: 14.891031
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8639883
• LogD (pH = 7.4): 0.86752677
• Log P: 0.8675721
• Molar Refractivity: 92.1493 cm^3
• Polarizability: 35.941437 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false