4-(1-nitroethyl)-3-[3-[2-(phenylsulfonylmethyl)phenyl]propanoylamino]benzoic acid

Systemtic Name: 4-(1-nitroethyl)-3-[3-[2-(phenylsulfonylmethyl)phenyl]propanoylamino]benzoic acid Openeye Name: 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-(1-nitroethyl)benzoic acid CAS Name: 3-[[3-[2-(benzenesulfonylmethyl)phenyl]-1-oxopropyl]amino]-4-(1-nitroethyl)benzoic acid IUPAC Name: 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-(1-nitroethyl)benzoic acid Traditional Name: 3-[3-[2-(besylmethyl)phenyl]propanoylamino]-4-(1-nitroethyl)benzoic acid Formula: C25H24N2O7S MolecularWeight: 496.53226

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C=C(C=C1)C(=O)O)NC(=O)CCC2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C1=C(C=C(C=C1)C(=O)O)NC(=O)CCC2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H24N2O7S/c1-17(27(31)32)22-13-11-19(25(29)30)15-23(22)26-24(28)14-12-18-7-5-6-8-20(18)16-35(33,34)21-9-3-2-4-10-21/h2-11,13,15,17H,12,14,16H2,1H3,(H,26,28)(H,29,30)