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

Systemtic Name: methyl 3-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C22H25N3O5S2 MolecularWeight: 475.581

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25N3O5S2/c1-30-21(27)17-8-6-7-16(15-17)20(26)24-22(31)23-18-9-11-19(12-10-18)32(28,29)25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14H2,1H3,(H2,23,24,26,31)