[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C20H22ClN3O6S MolecularWeight: 467.92318

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C20H22ClN3O6S/c21-17-6-5-16(31(28,29)24-9-3-1-2-4-10-24)13-18(17)22-19(25)14-30-20(26)15-7-11-23(27)12-8-15/h5-8,11-13H,1-4,9-10,14H2,(H,22,25)