4-Methylphenylsulfonylurea

The Benzenesulfonamide,N-(aminocarbonyl)-4-methyl-, with the CAS registry number 1694-06-0, is also known as (p-Toluenesulfonyl)urea. Its EINECS number is 216-900-3. This chemical's molecular formula is C₈H₁₀N₂O₃S and molecular weight is 214.24. What's more, its systematic name is N-carbamoyl-4-methylbenzenesulfonamide. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, strong acids and bases. It is used as an intermediate of synthetizing tolbutamide.

Physical properties of Benzenesulfonamide,N-(aminocarbonyl)-4-methyl- are: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): -1.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.16; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.07 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 52.21 cm³; (15)Molar Volume: 157 cm³; (16)Polarizability: 20.69×10^-24cm³; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.363 g/cm³.

Preparation: this chemical can be prepared by N¹-tosyl-N²-nitroguanidine at the temperature of 35 - 40 °C. This reaction will need reagent sodium bicarbonate and solvent H₂O with the reaction time of 6 hours. The yield is about 63%.

Uses of Benzenesulfonamide,N-(aminocarbonyl)-4-methyl-: it can be used to produce C₂₂H₃₁N₂O₆PS at the temperature of 40 - 50 °C. It will need reagent CH₃COCl with the reaction time of 4 hours. The yield is about 60%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)NC(=O)N
(2)Std. InChI: InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
(3)Std. InChIKey: RUTYWCZSEBLPAK-UHFFFAOYSA-N