4-[1-azanyl-2-(5-chloranyl-2-thiomorpholin-4-yl-phenyl)-1-oxidanylidene-butan-2-yl]benzoic acid

Systemtic Name: 4-[1-azanyl-2-(5-chloranyl-2-thiomorpholin-4-yl-phenyl)-1-oxidanylidene-butan-2-yl]benzoic acid Openeye Name: 4-[1-carbamoyl-1-(5-chloro-2-thiomorpholino-phenyl)propyl]benzoic acid CAS Name: 4-[1-amino-2-(5-chloro-2-thiomorpholin-4-ylphenyl)-1-oxobutan-2-yl]benzoic acid IUPAC Name: 4-[1-amino-2-(5-chloro-2-thiomorpholin-4-ylphenyl)-1-oxobutan-2-yl]benzoic acid Traditional Name: 4-[1-carbamoyl-1-(5-chloro-2-thiomorpholino-phenyl)propyl]benzoic acid Formula: C21H23ClN2O3S MolecularWeight: 418.93692

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=C(C=C1)C(=O)O)(C2=C(C=CC(=C2)Cl)N3CCSCC3)C(=O)N

Isomeric SMILES

CCC(C1=CC=C(C=C1)C(=O)O)(C2=C(C=CC(=C2)Cl)N3CCSCC3)C(=O)N

InChI

InChI=1S/C21H23ClN2O3S/c1-2-21(20(23)27,15-5-3-14(4-6-15)19(25)26)17-13-16(22)7-8-18(17)24-9-11-28-12-10-24/h3-8,13H,2,9-12H2,1H3,(H2,23,27)(H,25,26)