1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(phenylmethyl)sulfonyl-propan-1-one

Systemtic Name: 1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(phenylmethyl)sulfonyl-propan-1-one Openeye Name: 3-benzylsulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one CAS Name: 1-[4-(6-nitro-1,3-benzothiazol-2-yl)-1-piperazinyl]-3-(phenylmethyl)sulfonyl-1-propanone IUPAC Name: 3-benzylsulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one Traditional Name: 3-benzylsulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazino]propan-1-one Formula: C21H22N4O5S2 MolecularWeight: 474.55318

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(=O)CCS(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(=O)CCS(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H22N4O5S2/c26-20(8-13-32(29,30)15-16-4-2-1-3-5-16)23-9-11-24(12-10-23)21-22-18-7-6-17(25(27)28)14-19(18)31-21/h1-7,14H,8-13,15H2