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| CAS No.: | 209481-20-9 |
|---|---|
| Name: | SB271046 |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C20H23Cl2N3O3S2 |
| Molecular Weight: | 488.45 |
| Synonyms: | 5-chloro-N-(4-methoxy-3-(piperazin-1-yl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide hydrochloride;5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-benzo[b]thiophen-2-sulfonamide hydrochloride;SB 271046 hydrochloride;5-Chloro-3-Methyl-Benzo[b]Thiophene-2-Carboxylic Acid (4-Methoxy-3-Piperazin-1-yl-Phenyl)-AMide H;1.5-Chloro-3-Methyl-Benzo[b]Thiophene-2-Carboxylic Acid (4-Methoxy-3-Piperazin-1-yl-Phenyl)-AMide H;SB 271046;5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methylbenzo[b]thiophene-2-sulfonamide;SB 737050 |
| Density: | 1.400 |
| Melting Point: | 240-241℃ (DEC.) |
| Boiling Point: | 664.3 °C at 760 mmHg |
| Flash Point: | 355.5 °C |
| PSA: | 107.29000 |
| LogP: | 6.43170 |
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Specification
The 5-Chloro-N-(4-methoxy-3-(piperazin-1-yl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide hydrochloride is an organic compound with the formula C20H23Cl2N3O3S2. The systematic name of this chemical is 5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide hydrochloride. With the CAS registry number 209481-20-9, it is also named as Benzo[b]thiophene-2-sulfonamide, 5-chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-, hydrochloride (1:1).
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 4.23; (6)ACD/BCF (pH 7.4): 99.9; (7)ACD/KOC (pH 5.5): 16.17; (8)ACD/KOC (pH 7.4): 381.8; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.71 Å2; (13)Flash Point: 355.5 °C; (14)Enthalpy of Vaporization: 97.69 kJ/mol; (15)Boiling Point: 664.3 °C at 760 mmHg; (16)Vapour Pressure: 1.63E-17 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=S(=O)(c2sc1ccc(Cl)cc1c2C)Nc4ccc(OC)c(N3CCNCC3)c4
2. InChI:InChI=1/C20H22ClN3O3S2.ClH/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24;/h3-6,11-12,22-23H,7-10H2,1-2H3;1H
3. InChIKey:RMXZRJYGJMSDQK-UHFFFAOYAC
4. Std. InChI:InChI=1S/C20H22ClN3O3S2.ClH/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24;/h3-6,11-12,22-23H,7-10H2,1-2H3;1H
5. Std. InChIKey:RMXZRJYGJMSDQK-UHFFFAOYSA-N