2-[3-nitro-5-(phenylmethyl)sulfonyl-phenyl]sulfanyl-N-prop-2-enyl-ethanamide

Systemtic Name: 2-[3-nitro-5-(phenylmethyl)sulfonyl-phenyl]sulfanyl-N-prop-2-enyl-ethanamide Openeye Name: N-allyl-2-(3-benzylsulfonyl-5-nitro-phenyl)sulfanyl-acetamide CAS Name: 2-[[3-nitro-5-(phenylmethyl)sulfonylphenyl]thio]-N-prop-2-enylacetamide IUPAC Name: 2-(3-benzylsulfonyl-5-nitrophenyl)sulfanyl-N-prop-2-enylacetamide Traditional Name: N-allyl-2-[(3-benzylsulfonyl-5-nitro-phenyl)thio]acetamide Formula: C18H18N2O5S2 MolecularWeight: 406.47592

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=O)CSC1=CC(=CC(=C1)[N+](=O)[O-])S(=O)(=O)CC2=CC=CC=C2

Isomeric SMILES

C=CCNC(=O)CSC1=CC(=CC(=C1)[N+](=O)[O-])S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C18H18N2O5S2/c1-2-8-19-18(21)12-26-16-9-15(20(22)23)10-17(11-16)27(24,25)13-14-6-4-3-5-7-14/h2-7,9-11H,1,8,12-13H2,(H,19,21)