3-[[[(2-chloranyl-4-nitro-phenyl)amino]-sulfanyl-methyl]amino]-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-2-one

Systemtic Name: 3-[[[(2-chloranyl-4-nitro-phenyl)amino]-sulfanyl-methyl]amino]-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-2-one Openeye Name: 3-[[(2-chloro-4-nitro-anilino)-sulfanyl-methyl]amino]-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-2-one CAS Name: 3-[[(2-chloro-4-nitroanilino)-mercaptomethyl]amino]-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-azepanone IUPAC Name: 3-[[(2-chloro-4-nitroanilino)-sulfanylmethyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one Traditional Name: 3-[[(2-chloro-4-nitro-anilino)-mercapto-methyl]amino]-1-(2-keto-2-pyrrolidino-ethyl)azepan-2-one Formula: C19H26ClN5O4S MolecularWeight: 455.95884

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)C(C1)NC(NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)S)CC(=O)N3CCCC3

Isomeric SMILES

C1CCN(C(=O)C(C1)NC(NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)S)CC(=O)N3CCCC3

InChI

InChI=1S/C19H26ClN5O4S/c20-14-11-13(25(28)29)6-7-15(14)21-19(30)22-16-5-1-2-10-24(18(16)27)12-17(26)23-8-3-4-9-23/h6-7,11,16,19,21-22,30H,1-5,8-10,12H2