1-[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxamide

Systemtic Name: 1-[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxamide Openeye Name: 1-[2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl]piperidin-1-ium-4-carboxamide CAS Name: 1-[2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide Traditional Name: 1-[2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl]piperidin-1-ium-4-carboxamide Formula: C21H33N4O4S+ MolecularWeight: 437.57612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H32N4O4S/c1-16-6-7-18(14-19(16)30(28,29)25-10-4-2-3-5-11-25)23-20(26)15-24-12-8-17(9-13-24)21(22)27/h6-7,14,17H,2-5,8-13,15H2,1H3,(H2,22,27)(H,23,26)/p+1