CPS125   Click here for help

GtoPdb Ligand ID: 6369

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.43
Molecular weight 416.19
XLogP 4.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CCC(C(C1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)C(C)C
Isomeric SMILES C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)C(C)C
InChI InChI=1S/C21H28N4O3S/c1-14(2)18-10-5-15(3)13-19(18)20(26)24-16-6-8-17(9-7-16)29(27,28)25-21-22-11-4-12-23-21/h4,6-9,11-12,14-15,18-19H,5,10,13H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18+,19-/m1/s1
InChI Key IIVDSKOVPRNBND-AYOQOUSVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2S,5R)-5-methyl-2-propan-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 178102987
PubChem CID 56929387
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