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1020718-91-5

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Basic Information
CAS No.: 1020718-91-5
Name: N-Acetylsulfathiazole-D4
Molecular Structure:
Molecular Structure of 1020718-91-5 (N-Acetylsulfathiazole-D4)
Formula: C11H7D4N3O3S2
Molecular Weight: 301.38
Synonyms: N-[2,3,5,6-Tetradeuterio-4-(thiazol-2-ylsulfamoyl)phenyl]acetamide;
Density: 1.551 g/cm3
Melting Point: 267 ºC
Appearance: Off-White Solid
PSA: 124.78000
LogP: 3.12910
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Specification

The  CAS registry number of N-Acetylsulfathiazole-D4 is 1020718-91-5. It belongs to the product categories of Intermediates & Fine Chemicals; Isotope Labeled Compounds; Pharmaceuticals. This chemical's molecular formula is C11H7D4N3O3S2 and molecular weight is 301.38. What's more, its systematic name is called N-[2,3,5,6-Tetradeuterio-4-(thiazol-2-ylsulfamoyl)phenyl]acetamide. It can be used as a deuterated metabolite of the drug sulfathiazole.

Physical properties about N-Acetylsulfathiazole-D4 are: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.524; (4)ACD/LogD (pH 7.4): 0.048; (5)ACD/BCF (pH 5.5): 1.464; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 45.389; (8)ACD/KOC (pH 7.4): 15.17; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 124.78 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 72.894 cm3; (15)Molar Volume: 194.338 cm3; (16)Surface Tension: 78.014 dyne/cm; (17)Density: 1.551 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(c(c(c1NC(=O)C)[2H])[2H])S(=O)(=O)Nc2nccs2)[2H]
(2) InChI: InChI=1/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)/i2D,3D,4D,5D
(3) InChIKey: KXNXWINFSDKMHD-QFFDRWTDEB