[1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: [1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: (1-allophanoyl-2-methyl-propyl) (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester IUPAC Name: [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid (1-allophanoyl-2-methyl-propyl) ester Formula: C21H29N3O6S MolecularWeight: 451.53646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(=O)N)OC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C)C(C(=O)NC(=O)N)OC(=O)/C=C/C1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

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