[2-oxidanylidene-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: [2-oxidanylidene-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-(isopropylcarbamoylamino)-2-oxo-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [2-oxo-2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-(isopropylcarbamoylamino)-2-keto-ethyl] ester Formula: C21H29N3O6S MolecularWeight: 451.53646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)NC(=O)COC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C)NC(=O)NC(=O)COC(=O)/C=C/C1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H29N3O6S/c1-16(2)22-21(27)23-19(25)15-30-20(26)12-9-17-7-10-18(11-8-17)31(28,29)24-13-5-3-4-6-14-24/h7-12,16H,3-6,13-15H2,1-2H3,(H2,22,23,25,27)/b12-9+