General Information of the Compound
| Compound ID |
CP0316023
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| Compound Name |
1'-[3-(3,4-dichlorophenyl)-4-methyl(3-nitrophenyl)sulfonamido-(3S)-butyl]spiro[2,3-dihydrobenzo[b]thiophene-1,1-dioxide-3,4'-(hexahydropyridine)]
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| Structure |
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| Formula |
C29H31Cl2N3O6S2
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| Molecular Weight |
652.622
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| Canonical SMILES |
CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-6-4-5-23(18-24)34(35)36)19-22(21-9-10-26(30)27(31)17-21)11-14-33-15-12-29(13-16-33)20-41(37,38)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-/m1/s1
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| InChIKey |
WJKSMIKOFOWSCB-JOCHJYFZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound