4-chloranyl-3-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-chloranyl-3-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-chloro-3-[[1-oxo-2-[[3-(1-oxopentylamino)phenyl]thio]butyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[[3-(valerylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C22H25ClN2O4S MolecularWeight: 448.9629

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=CC(=CC=C1)SC(CC)C(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

Isomeric SMILES

CCCCC(=O)NC1=CC(=CC=C1)SC(CC)C(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C22H25ClN2O4S/c1-3-5-9-20(26)24-15-7-6-8-16(13-15)30-19(4-2)21(27)25-18-12-14(22(28)29)10-11-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)