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

Systemtic Name: 4-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-3-methyl-benzoic acid Openeye Name: 4-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-3-methyl-benzoic acid CAS Name: 4-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]-3-methylbenzoic acid IUPAC Name: 4-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-3-methylbenzoic acid Traditional Name: 4-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-3-methyl-benzoic acid Formula: C21H23ClN2O5S MolecularWeight: 450.93572

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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)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClN2O5S/c1-14-12-16(21(26)27)7-9-18(14)23-20(25)15-6-8-17(22)19(13-15)30(28,29)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)