[1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: [1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: [2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid [1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid [2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C25H29N3O5S MolecularWeight: 483.57986

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H29N3O5S/c1-19(25(30)27-23-9-5-4-8-21(23)18-26)33-24(29)15-12-20-10-13-22(14-11-20)34(31,32)28-16-6-2-3-7-17-28/h4-5,8-11,13-14,19H,2-3,6-7,12,15-17H2,1H3,(H,27,30)