[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone; ethanenitrile

Systemtic Name: [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone; ethanenitrile Openeye Name: acetonitrile; [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-yl-4-piperidyl)methanone CAS Name: acetonitrile; [4-(4-bromophenyl)sulfonyl-1-piperazinyl]-[1-(4-pyrimidinyl)-4-piperidinyl]methanone IUPAC Name: acetonitrile; [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone Traditional Name: acetonitrile; (4-brosylpiperazino)-[1-(4-pyrimidyl)-4-piperidyl]methanone Formula: C22H27BrN6O3S MolecularWeight: 535.45718

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.C1CN(CCC1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br)C4=NC=NC=C4

Isomeric SMILES

CC#N.C1CN(CCC1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br)C4=NC=NC=C4

InChI

InChI=1S/C20H24BrN5O3S.C2H3N/c21-17-1-3-18(4-2-17)30(28,29)26-13-11-25(12-14-26)20(27)16-6-9-24(10-7-16)19-5-8-22-15-23-19;1-2-3/h1-5,8,15-16H,6-7,9-14H2;1H3