2-azanyl-4-[[2-[4-(4-fluoranyl-2-methylsulfonyl-phenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-phenyl-carbamoyl]benzoic acid

Systemtic Name: 2-azanyl-4-[[2-[4-(4-fluoranyl-2-methylsulfonyl-phenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-phenyl-carbamoyl]benzoic acid Openeye Name: 2-amino-4-[[2-[4-(4-fluoro-2-methylsulfonyl-phenyl)piperazin-1-yl]-2-oxo-ethyl]-phenyl-carbamoyl]benzoic acid CAS Name: 2-amino-4-[(N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)-1-piperazinyl]-2-oxoethyl]anilino)-oxomethyl]benzoic acid IUPAC Name: 2-amino-4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]benzoic acid Traditional Name: 2-amino-4-[[2-[4-(4-fluoro-2-mesyl-phenyl)piperazino]-2-keto-ethyl]-phenyl-carbamoyl]benzoic acid Formula: C27H27FN4O6S MolecularWeight: 554.589883

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)F)N2CCN(CC2)C(=O)CN(C3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)C(=O)O)N

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)F)N2CCN(CC2)C(=O)CN(C3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)C(=O)O)N

InChI

InChI=1S/C27H27FN4O6S/c1-39(37,38)24-16-19(28)8-10-23(24)30-11-13-31(14-12-30)25(33)17-32(20-5-3-2-4-6-20)26(34)18-7-9-21(27(35)36)22(29)15-18/h2-10,15-16H,11-14,17,29H2,1H3,(H,35,36)