(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methyl-phenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-4-methylphenyl)thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-3-[(3-chloro-4-methyl-phenyl)thio]-N-piperonyl-propionamide Formula: C20H21ClN2O4S MolecularWeight: 420.90974

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCC(C(=O)NCC2=CC3=C(C=C2)OCO3)NC(=O)C)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)SC[C@H](C(=O)NCC2=CC3=C(C=C2)OCO3)NC(=O)C)Cl

InChI

InChI=1S/C20H21ClN2O4S/c1-12-3-5-15(8-16(12)21)28-10-17(23-13(2)24)20(25)22-9-14-4-6-18-19(7-14)27-11-26-18/h3-8,17H,9-11H2,1-2H3,(H,22,25)(H,23,24)/t17-/m1/s1