(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)sulfanyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-nitrophenyl)thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-3-[(3-nitrophenyl)thio]-N-piperonyl-propionamide Formula: C19H19N3O6S MolecularWeight: 417.43566

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C19H19N3O6S/c1-12(23)21-16(10-29-15-4-2-3-14(8-15)22(25)26)19(24)20-9-13-5-6-17-18(7-13)28-11-27-17/h2-8,16H,9-11H2,1H3,(H,20,24)(H,21,23)/t16-/m1/s1