dimethyl 5-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(1-piperidylsulfonyl)phenyl]carbamothioylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(1-piperidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate Traditional Name: 5-[(4-piperidinosulfonylphenyl)thiocarbamoylamino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H25N3O6S2 MolecularWeight: 491.5804

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C(=O)OC

InChI

InChI=1S/C22H25N3O6S2/c1-30-20(26)15-12-16(21(27)31-2)14-18(13-15)24-22(32)23-17-6-8-19(9-7-17)33(28,29)25-10-4-3-5-11-25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,24,32)