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

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C21H26N4O5S MolecularWeight: 446.51994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N

InChI

InChI=1S/C21H26N4O5S/c22-11-5-13-24(14-6-12-23)20(26)17-30-21(27)18-7-9-19(10-8-18)31(28,29)25-15-3-1-2-4-16-25/h7-10H,1-6,13-17H2