methyl 3-[[[4-(azepan-1-ylsulfonyl)phenyl]amino]methyl]benzoate

Systemtic Name: methyl 3-[[[4-(azepan-1-ylsulfonyl)phenyl]amino]methyl]benzoate Openeye Name: methyl 3-[[4-(azepan-1-ylsulfonyl)anilino]methyl]benzoate CAS Name: 3-[[4-(1-azepanylsulfonyl)anilino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(azepan-1-ylsulfonyl)anilino]methyl]benzoate Traditional Name: 3-[[4-(azepan-1-ylsulfonyl)anilino]methyl]benzoic acid methyl ester Formula: C21H26N2O4S MolecularWeight: 402.50714

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CNC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CNC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H26N2O4S/c1-27-21(24)18-8-6-7-17(15-18)16-22-19-9-11-20(12-10-19)28(25,26)23-13-4-2-3-5-14-23/h6-12,15,22H,2-5,13-14,16H2,1H3