2-(azepan-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-naphthalene-1,4-dione

Systemtic Name: 2-(azepan-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-naphthalene-1,4-dione Openeye Name: 2-(azepan-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-naphthalene-1,4-dione CAS Name: 2-(1-azepanyl)-3-[[4-(4-methoxyphenyl)-1-piperazinyl]sulfonyl]naphthalene-1,4-dione IUPAC Name: 2-(azepan-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylnaphthalene-1,4-dione Traditional Name: 2-(azepan-1-yl)-3-[4-(4-methoxyphenyl)piperazino]sulfonyl-1,4-naphthoquinone Formula: C27H31N3O5S MolecularWeight: 509.61714

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C(=O)C4=CC=CC=C4C3=O)N5CCCCCC5

Isomeric SMILES

COC1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C(=O)C4=CC=CC=C4C3=O)N5CCCCCC5

InChI

InChI=1S/C27H31N3O5S/c1-35-21-12-10-20(11-13-21)28-16-18-30(19-17-28)36(33,34)27-24(29-14-6-2-3-7-15-29)25(31)22-8-4-5-9-23(22)26(27)32/h4-5,8-13H,2-3,6-7,14-19H2,1H3