methyl 3-[4-(1-adamantylcarbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

Systemtic Name: methyl 3-[4-(1-adamantylcarbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate Openeye Name: methyl 3-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate CAS Name: 3-[[4-[1-adamantyl(oxo)methyl]-1-piperazinyl]sulfonyl]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate Traditional Name: 3-[4-(adamantane-1-carbonyl)piperazino]sulfonylthiophene-2-carboxylic acid methyl ester Formula: C21H28N2O5S2 MolecularWeight: 452.58742

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)S(=O)(=O)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=C(C=CS1)S(=O)(=O)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C21H28N2O5S2/c1-28-19(24)18-17(2-7-29-18)30(26,27)23-5-3-22(4-6-23)20(25)21-11-14-8-15(12-21)10-16(9-14)13-21/h2,7,14-16H,3-6,8-13H2,1H3