[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C21H24ClN3O5S2 MolecularWeight: 498.01536

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl

InChI

InChI=1S/C21H24ClN3O5S2/c1-31-20-16(7-6-10-23-20)21(27)30-14-19(26)24-18-13-15(8-9-17(18)22)32(28,29)25-11-4-2-3-5-12-25/h6-10,13H,2-5,11-12,14H2,1H3,(H,24,26)