ethyl 6-[(4-methylphenyl)sulfonylamino]-2-(pyridin-3-ylmethylcarbamothioylamino)hexanoate

Systemtic Name: ethyl 6-[(4-methylphenyl)sulfonylamino]-2-(pyridin-3-ylmethylcarbamothioylamino)hexanoate Openeye Name: ethyl 6-(p-tolylsulfonylamino)-2-(3-pyridylmethylcarbamothioylamino)hexanoate CAS Name: 6-[(4-methylphenyl)sulfonylamino]-2-[[(3-pyridinylmethylamino)-sulfanylidenemethyl]amino]hexanoic acid ethyl ester IUPAC Name: ethyl 6-[(4-methylphenyl)sulfonylamino]-2-(pyridin-3-ylmethylcarbamothioylamino)hexanoate Traditional Name: 2-(3-pyridylmethylthiocarbamoylamino)-6-(tosylamino)hexanoic acid ethyl ester Formula: C22H30N4O4S2 MolecularWeight: 478.628

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCCNS(=O)(=O)C1=CC=C(C=C1)C)NC(=S)NCC2=CN=CC=C2

Isomeric SMILES

CCOC(=O)C(CCCCNS(=O)(=O)C1=CC=C(C=C1)C)NC(=S)NCC2=CN=CC=C2

InChI

InChI=1S/C22H30N4O4S2/c1-3-30-21(27)20(26-22(31)24-16-18-7-6-13-23-15-18)8-4-5-14-25-32(28,29)19-11-9-17(2)10-12-19/h6-7,9-13,15,20,25H,3-5,8,14,16H2,1-2H3,(H2,24,26,31)