Methanesulfonamide,N-[3-(dipropylamino)phenyl]- (186453-43-0)

The 3-(N,N-Dipropyl)amino-N-methylsulfonylaniline, with the CAS registry number 186453-43-0, has the systematic name of N-[3-(dipropylamino)phenyl]methanesulfonamide. It belongs to the category of Amines. And the molecular formula of the chemical is C₁₃H₂₂N₂O₂S.

The characteristics of 3-(N,N-Dipropyl)amino-N-methylsulfonylaniline are as followings: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 203.76; (6)ACD/BCF (pH 7.4): 278.68; (7)ACD/KOC (pH 5.5): 1428.32; (8)ACD/KOC (pH 7.4): 1953.48; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 57.79 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 75.5 cm³; (15)Molar Volume: 233.9 cm³; (16)Polarizability: 29.93×10^-24cm³; (17)Surface Tension: 46.3 dyne/cm; (18)Density: 1.155 g/cm³; (19)Flash Point: 196.7 °C; (20)Enthalpy of Vaporization: 65.27 kJ/mol; (21)Boiling Point: 401.6 °C at 760 mmHg; (22)Vapour Pressure: 1.16E-06 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCN(CCC)c1cccc(c1)NS(=O)(=O)C
(2)InChI: InChI=1/C13H22N2O2S/c1-4-9-15(10-5-2)13-8-6-7-12(11-13)14-18(3,16)17/h6-8,11,14H,4-5,9-10H2,1-3H3
(3)InChIKey: QOXTXFUCRAHTRP-UHFFFAOYAO