A new N'-Acetyl propane sulfonic acid hydrazide, C3H7-SO2-NH-NH-COCH3 (Apsh, sulfon amide compound) has been synthesized for the first time. The structure of Apsh was investigated using elemental analysis, spectral (IR, H-1/C-13 NMR) measurements. In addition, molecular structure of the Apsh was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in monoclinic, space group P 21/c. H-1 and C-13 shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The structure of Apsh is optimized using Density Functional Theory (DFT) method. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The theoretical IR frequencies are found to be in good agreement with the experimental IR frequencies. Nonlinear optical (NLO) behaviour of Apsh is also examined by the theoretically predicted values of dipole moment (mu), polarizability (alpha(0)) and first hyperpolarizability (beta(tot)). The antibacterial activities of synthesized compound were studied against Gram positive bacteria: Staphylococcus aureus ATCC 25923, Enterococcus faecalis ATCC 23212, Staphylococcus epidermidis ATCC 34384, Gram negative bacteria: Eschericha coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Klebsiella pneumoniae ATCC 70063 by using microdilution method (as MICs) and disc diffusion method. (C) 2015 Elsevier B.V. All rights reserved.