1-(1-adamantyl)-4-(4-chloranyl-3-methoxy-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1-adamantyl)-4-(4-chloranyl-3-methoxy-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1-adamantyl)-4-(4-chloro-3-methoxy-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1-adamantyl)-4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1-adamantyl)-4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(1-adamantyl)-4-(4-chloro-3-methoxy-phenyl)sulfonyl-piperazin-1-ium Formula: C21H30ClN2O3S+ MolecularWeight: 425.9925

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)Cl

Isomeric SMILES

COC1=C(C=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)Cl

InChI

InChI=1S/C21H29ClN2O3S/c1-27-20-11-18(2-3-19(20)22)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3/p+1