4-[[3-(azepan-1-ylsulfonyl)-4-methoxy-phenyl]carbonylamino]-3-methyl-benzoic acid

Systemtic Name: 4-[[3-(azepan-1-ylsulfonyl)-4-methoxy-phenyl]carbonylamino]-3-methyl-benzoic acid Openeye Name: 4-[[3-(azepan-1-ylsulfonyl)-4-methoxy-benzoyl]amino]-3-methyl-benzoic acid CAS Name: 4-[[[3-(1-azepanylsulfonyl)-4-methoxyphenyl]-oxomethyl]amino]-3-methylbenzoic acid IUPAC Name: 4-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]-3-methylbenzoic acid Traditional Name: 4-[[3-(azepan-1-ylsulfonyl)-4-methoxy-benzoyl]amino]-3-methyl-benzoic acid Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H26N2O6S/c1-15-13-17(22(26)27)7-9-18(15)23-21(25)16-8-10-19(30-2)20(14-16)31(28,29)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,25)(H,26,27)