3-[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid Formula: C24H26N4O6S MolecularWeight: 498.55144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C24H26N4O6S/c1-16-10-11-17(14-20(16)35(33,34)27-12-6-2-3-7-13-27)25-21(29)15-28-23(30)19-9-5-4-8-18(19)22(26-28)24(31)32/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,25,29)(H,31,32)