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

Systemtic Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-bromophenyl)thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-3-[(3-bromophenyl)thio]-N-piperonyl-propionamide Formula: C19H19BrN2O4S MolecularWeight: 451.33416

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC(=CC=C1)Br)C(=O)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

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

InChI

InChI=1S/C19H19BrN2O4S/c1-12(23)22-16(10-27-15-4-2-3-14(20)8-15)19(24)21-9-13-5-6-17-18(7-13)26-11-25-17/h2-8,16H,9-11H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1