[1-(cyclopentylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [1-(cyclopentylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-(cyclopentylamino)-1-methyl-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [1-(cyclopentylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-(cyclopentylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CCCC1)OC(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC1CCCC1)OC(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5S/c1-14(20(24)22-16-7-5-6-8-16)28-21(25)15-11-12-19(18(13-15)23(26)27)29-17-9-3-2-4-10-17/h2-4,9-14,16H,5-8H2,1H3,(H,22,24)