1-[2-[[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxamide

Systemtic Name: 1-[2-[[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxamide Openeye Name: 1-[2-[5-(azepan-1-ylsulfonyl)-2-methoxy-anilino]-2-oxo-ethyl]piperidin-1-ium-4-carboxamide CAS Name: 1-[2-[5-(1-azepanylsulfonyl)-2-methoxyanilino]-2-oxoethyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide Traditional Name: 1-[2-[5-(azepan-1-ylsulfonyl)-2-methoxy-anilino]-2-keto-ethyl]piperidin-1-ium-4-carboxamide Formula: C21H33N4O5S+ MolecularWeight: 453.57552

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)C[NH+]3CCC(CC3)C(=O)N

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)C[NH+]3CCC(CC3)C(=O)N

InChI

InChI=1S/C21H32N4O5S/c1-30-19-7-6-17(31(28,29)25-10-4-2-3-5-11-25)14-18(19)23-20(26)15-24-12-8-16(9-13-24)21(22)27/h6-7,14,16H,2-5,8-13,15H2,1H3,(H2,22,27)(H,23,26)/p+1