[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C25H29N3O5S MolecularWeight: 483.57986

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H29N3O5S/c1-20-10-12-22(13-11-20)28(17-7-14-26)24(29)19-33-25(30)21-8-6-9-23(18-21)34(31,32)27-15-4-2-3-5-16-27/h6,8-13,18H,2-5,7,15-17,19H2,1H3