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

Systemtic Name: 4-chloranyl-3-[2-[3-(cyclopropylcarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[[3-[[cyclopropyl(oxo)methyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[[3-(cyclopropanecarbonylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C21H21ClN2O4S MolecularWeight: 432.92044

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)Cl)SC2=CC=CC(=C2)NC(=O)C3CC3

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)Cl)SC2=CC=CC(=C2)NC(=O)C3CC3

InChI

InChI=1S/C21H21ClN2O4S/c1-2-18(20(26)24-17-10-13(21(27)28)8-9-16(17)22)29-15-5-3-4-14(11-15)23-19(25)12-6-7-12/h3-5,8-12,18H,2,6-7H2,1H3,(H,23,25)(H,24,26)(H,27,28)