Cloretazine (173424-77-6)

The IUPAC name of Cloretazine is 1-[2-Chloroethyl(methylsulfonyl)amino]-3-methyl-1-methylsulfonylurea. With the CAS registry number 173424-77-6, it is also named as 1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-(methylaminocarbonyl)hydrazine. The product's classification codes are Alkylating Agents, Antineoplastic, Treatment of Acute Myeloid Leukemia. In addition, its molecular formula is C₆H₁₄ClN₃O₅S₂ and its molecular weight is 307.77. 

The other characteristics of Cloretazine can be summarized as: (1)ACD/LogP: -1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.78; (4)ACD/LogD (pH 7.4): -1.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.58; (8)ACD/KOC (pH 7.4): 2.58; (9)H bond acceptors: 8; (10)H bond donors: 1; (11)XLogP3-AA: -0.8; (12)Rotatable Bond Count: 5; (13)Tautomer Count: 2; (14)Exact Mass: 307.00634; (15)MonoIsotopic Mass: 307.00634; (16)Heavy Atom Count: 17; (17)Complexity: 463; (18)Freely Rotating Bonds: 5; (19)Polar Surface Area: 111.83 Å²; (20)Index of Refraction: 1.546; (21)Molar Refractivity: 63.82 cm³; (22)Molar Volume: 201.4 cm³; (23)Polarizability: 25.3×10^-24cm³; (24)Surface Tension: 59.7 dyne/cm; (25)Density: 1.527 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=S(=O)(N(N(CCCl)S(=O)(=O)C)C(=O)NC)C
(2)InChI:InChI=1/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)
(3)InChIKey:PVCULFYROUOVGJ-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)
(5)Std. InChIKey:PVCULFYROUOVGJ-UHFFFAOYSA-N