3-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]amino]-4-methyl-benzoic acid

Systemtic Name: 3-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]amino]-4-methyl-benzoic acid Openeye Name: 3-[4-(azepan-1-ylsulfonyl)-2-nitro-anilino]-4-methyl-benzoic acid CAS Name: 3-[4-(1-azepanylsulfonyl)-2-nitroanilino]-4-methylbenzoic acid IUPAC Name: 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-4-methylbenzoic acid Traditional Name: 3-[4-(azepan-1-ylsulfonyl)-2-nitro-anilino]-4-methyl-benzoic acid Formula: C20H23N3O6S MolecularWeight: 433.47812

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O6S/c1-14-6-7-15(20(24)25)12-18(14)21-17-9-8-16(13-19(17)23(26)27)30(28,29)22-10-4-2-3-5-11-22/h6-9,12-13,21H,2-5,10-11H2,1H3,(H,24,25)