N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-4-pyrrolidin-1-ylsulfonyl-benzamide

Systemtic Name: N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-4-pyrrolidin-1-ylsulfonyl-benzamide Openeye Name: N-[2-cyanoethyl(3-pyridylmethyl)carbamothioyl]-4-pyrrolidin-1-ylsulfonyl-benzamide CAS Name: N-[[2-cyanoethyl(3-pyridinylmethyl)amino]-sulfanylidenemethyl]-4-(1-pyrrolidinylsulfonyl)benzamide IUPAC Name: N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-4-pyrrolidin-1-ylsulfonylbenzamide Traditional Name: N-[2-cyanoethyl(3-pyridylmethyl)thiocarbamoyl]-4-pyrrolidinosulfonyl-benzamide Formula: C21H23N5O3S2 MolecularWeight: 457.56902

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(=S)N(CCC#N)CC3=CN=CC=C3

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(=S)N(CCC#N)CC3=CN=CC=C3

InChI

InChI=1S/C21H23N5O3S2/c22-10-4-12-25(16-17-5-3-11-23-15-17)21(30)24-20(27)18-6-8-19(9-7-18)31(28,29)26-13-1-2-14-26/h3,5-9,11,15H,1-2,4,12-14,16H2,(H,24,27,30)