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Name |
4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide |
EINECS | N/A |
CAS No. | 5562-20-9 | Density | 1.45 g/cm3 |
PSA | 27.03000 | LogP | 2.75018 |
Solubility | N/A | Melting Point |
N/A |
Formula | C19H19N3O3S2 | Boiling Point | N/A |
Molecular Weight | 401.50 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide; |
The 4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide, with the CAS registry number 5562-20-9, is also known as ZINC0265385. This chemical's molecular formula is C19H19N3O3S2 and molecular weight is 401.50. What's more, its systematic name is 4-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide.
Physical properties of 4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 29.85; (6)ACD/BCF (pH 7.4): 30.02; (7)ACD/KOC (pH 5.5): 394.26; (8)ACD/KOC (pH 7.4): 396.54; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 103.73 Å2; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 108.39 cm3; (15)Molar Volume: 276.5 cm3; (16)Polarizability: 42.97×10-24 cm3; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.45 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C(=O)NC4=NCCS4
(2)InChI: InChI=1S/C19H19N3O3S2/c23-18(21-19-20-10-12-26-19)15-5-7-17(8-6-15)27(24,25)22-11-9-14-3-1-2-4-16(14)13-22/h1-8H,9-13H2,(H,20,21,23)
(3)InChIKey: CPBZXAOGOISBKS-UHFFFAOYSA-N