4-[4-[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide

Systemtic Name: 4-[4-[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide Openeye Name: 4-[4-[2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide CAS Name: 4-[[4-[2-[4-(1-azepanyl)anilino]-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzamide IUPAC Name: 4-[4-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzamide Traditional Name: 4-[4-[2-[4-(azepan-1-yl)anilino]-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide Formula: C25H34N5O4S+ MolecularWeight: 500.63356

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)N

Isomeric SMILES

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)N

InChI

InChI=1S/C25H33N5O4S/c26-25(32)20-5-11-23(12-6-20)35(33,34)30-17-15-28(16-18-30)19-24(31)27-21-7-9-22(10-8-21)29-13-3-1-2-4-14-29/h5-12H,1-4,13-19H2,(H2,26,32)(H,27,31)/p+1