2-(propan-2-ylcarbamoyl)prop-2-enylsulfanylmethyl 4-(2H-benzotriazol-5-ylcarbamoylamino)benzenesulfonate

Systemtic Name: 2-(propan-2-ylcarbamoyl)prop-2-enylsulfanylmethyl 4-(2H-benzotriazol-5-ylcarbamoylamino)benzenesulfonate Openeye Name: 2-(isopropylcarbamoyl)allylsulfanylmethyl 4-(2H-benzotriazol-5-ylcarbamoylamino)benzenesulfonate CAS Name: 4-[[(2H-benzotriazol-5-ylamino)-oxomethyl]amino]benzenesulfonic acid [2-[oxo-(propan-2-ylamino)methyl]prop-2-enylthio]methyl ester IUPAC Name: 2-(propan-2-ylcarbamoyl)prop-2-enylsulfanylmethyl 4-(2H-benzotriazol-5-ylcarbamoylamino)benzenesulfonate Traditional Name: 4-(2H-benzotriazol-5-ylcarbamoylamino)benzenesulfonic acid [2-(isopropylcarbamoyl)allylthio]methyl ester Formula: C21H24N6O5S2 MolecularWeight: 504.58246

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C(=C)CSCOS(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=CC3=NNN=C3C=C2

Isomeric SMILES

CC(C)NC(=O)C(=C)CSCOS(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=CC3=NNN=C3C=C2

InChI

InChI=1S/C21H24N6O5S2/c1-13(2)22-20(28)14(3)11-33-12-32-34(30,31)17-7-4-15(5-8-17)23-21(29)24-16-6-9-18-19(10-16)26-27-25-18/h4-10,13H,3,11-12H2,1-2H3,(H,22,28)(H2,23,24,29)(H,25,26,27)