General Information of the Compound
| Compound ID |
CP0424546
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| Compound Name |
N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
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| Structure |
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| Formula |
C21H28ClN3O4S
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| Molecular Weight |
453.992
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| Canonical SMILES |
COc1cc(Cl)cc(C(C)Nc2cc(ccc2S(C)(=O)=O)N2CCNCC2)c1OC
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| InChI |
InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
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| InChIKey |
BSLXKMCHXRCBIH-UHFFFAOYSA-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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