4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]carbonylamino]adamantane-1-carboxylic acid

Systemtic Name: 4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]carbonylamino]adamantane-1-carboxylic acid Openeye Name: 4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid CAS Name: 4-[[[4-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]-2,3-dihydroquinoxalin-1-yl]-oxomethyl]amino]-1-adamantanecarboxylic acid IUPAC Name: 4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid Traditional Name: 4-[[4-[4-(4-mesylpiperazino)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid Formula: C31H39N5O5S MolecularWeight: 593.73686

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)N3CCN(C4=CC=CC=C43)C(=O)NC5C6CC7CC5CC(C7)(C6)C(=O)O

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)N3CCN(C4=CC=CC=C43)C(=O)NC5C6CC7CC5CC(C7)(C6)C(=O)O

InChI

InChI=1S/C31H39N5O5S/c1-42(40,41)34-12-10-33(11-13-34)24-6-8-25(9-7-24)35-14-15-36(27-5-3-2-4-26(27)35)30(39)32-28-22-16-21-17-23(28)20-31(18-21,19-22)29(37)38/h2-9,21-23,28H,10-20H2,1H3,(H,32,39)(H,37,38)