[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-piperidin-1-ylsulfonyl-benzoate Openeye Name: [(1S)-2-[(3-cyano-2-thienyl)amino]-1-methyl-2-oxo-ethyl] 2-chloro-5-(1-piperidylsulfonyl)benzoate CAS Name: 2-chloro-5-(1-piperidinylsulfonyl)benzoic acid [(2S)-1-[(3-cyano-2-thiophenyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate Traditional Name: 2-chloro-5-piperidinosulfonyl-benzoic acid [(1S)-2-[(3-cyano-2-thienyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C20H20ClN3O5S2 MolecularWeight: 481.9729

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CS1)C#N)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)Cl

Isomeric SMILES

C[C@@H](C(=O)NC1=C(C=CS1)C#N)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)Cl

InChI

InChI=1S/C20H20ClN3O5S2/c1-13(18(25)23-19-14(12-22)7-10-30-19)29-20(26)16-11-15(5-6-17(16)21)31(27,28)24-8-3-2-4-9-24/h5-7,10-11,13H,2-4,8-9H2,1H3,(H,23,25)/t13-/m0/s1