[2-[(2-azanyl-5-cyano-phenyl)methyl-thiophen-2-ylsulfonyl-amino]-3-phenyl-propyl] benzenesulfonate

Systemtic Name: [2-[(2-azanyl-5-cyano-phenyl)methyl-thiophen-2-ylsulfonyl-amino]-3-phenyl-propyl] benzenesulfonate Openeye Name: [2-[(2-amino-5-cyano-phenyl)methyl-(2-thienylsulfonyl)amino]-3-phenyl-propyl] benzenesulfonate CAS Name: benzenesulfonic acid [2-[(2-amino-5-cyanophenyl)methyl-thiophen-2-ylsulfonylamino]-3-phenylpropyl] ester IUPAC Name: [2-[(2-amino-5-cyanophenyl)methyl-thiophen-2-ylsulfonylamino]-3-phenylpropyl] benzenesulfonate Traditional Name: benzenesulfonic acid [2-[(2-amino-5-cyano-benzyl)-(2-thienylsulfonyl)amino]-3-phenyl-propyl] ester Formula: C27H25N3O5S3 MolecularWeight: 567.6995

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(COS(=O)(=O)C2=CC=CC=C2)N(CC3=C(C=CC(=C3)C#N)N)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

C1=CC=C(C=C1)CC(COS(=O)(=O)C2=CC=CC=C2)N(CC3=C(C=CC(=C3)C#N)N)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C27H25N3O5S3/c28-18-22-13-14-26(29)23(16-22)19-30(37(31,32)27-12-7-15-36-27)24(17-21-8-3-1-4-9-21)20-35-38(33,34)25-10-5-2-6-11-25/h1-16,24H,17,19-20,29H2