4-chloranyl-2-nitro-6-[2-(3-phenylpropylsulfanyl)ethanoylamino]benzoic acid

Systemtic Name: 4-chloranyl-2-nitro-6-[2-(3-phenylpropylsulfanyl)ethanoylamino]benzoic acid Openeye Name: 4-chloro-2-nitro-6-[[2-(3-phenylpropylsulfanyl)acetyl]amino]benzoic acid CAS Name: 4-chloro-2-nitro-6-[[1-oxo-2-(3-phenylpropylthio)ethyl]amino]benzoic acid IUPAC Name: 4-chloro-2-nitro-6-[[2-(3-phenylpropylsulfanyl)acetyl]amino]benzoic acid Traditional Name: 4-chloro-2-nitro-6-[[2-(3-phenylpropylthio)acetyl]amino]benzoic acid Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCSCC(=O)NC2=CC(=CC(=C2C(=O)O)[N+](=O)[O-])Cl

Isomeric SMILES

C1=CC=C(C=C1)CCCSCC(=O)NC2=CC(=CC(=C2C(=O)O)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H17ClN2O5S/c19-13-9-14(17(18(23)24)15(10-13)21(25)26)20-16(22)11-27-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,20,22)(H,23,24)