methyl 3-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(1-piperidylsulfonyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[oxo-[[[4-(1-piperidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(4-piperidinosulfonylphenyl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H23N3O5S2 MolecularWeight: 461.55442

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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)N3CCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5S2/c1-29-20(26)16-7-5-6-15(14-16)19(25)23-21(30)22-17-8-10-18(11-9-17)31(27,28)24-12-3-2-4-13-24/h5-11,14H,2-4,12-13H2,1H3,(H2,22,23,25,30)