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

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-(isopentylamino)-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-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C22H32N2O5S MolecularWeight: 436.56488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H32N2O5S/c1-18(2)13-14-23-21(25)17-29-22(26)12-9-19-7-10-20(11-8-19)30(27,28)24-15-5-3-4-6-16-24/h7-12,18H,3-6,13-17H2,1-2H3,(H,23,25)/b12-9+