2-[5-[3-(azepin-1-yl)propylamino]-1,2-oxazol-3-yl]-5-methyl-benzenesulfonic acid

Systemtic Name: 2-[5-[3-(azepin-1-yl)propylamino]-1,2-oxazol-3-yl]-5-methyl-benzenesulfonic acid Openeye Name: 2-[5-[3-(azepin-1-yl)propylamino]isoxazol-3-yl]-5-methyl-benzenesulfonic acid CAS Name: 2-[5-[3-(1-azepinyl)propylamino]-3-isoxazolyl]-5-methylbenzenesulfonic acid IUPAC Name: 2-[5-[3-(azepin-1-yl)propylamino]-1,2-oxazol-3-yl]-5-methylbenzenesulfonic acid Traditional Name: 2-[5-[3-(azepin-1-yl)propylamino]isoxazol-3-yl]-5-methyl-besylic acid Formula: C19H21N3O4S MolecularWeight: 387.45274

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C2=NOC(=C2)NCCCN3C=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C2=NOC(=C2)NCCCN3C=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C19H21N3O4S/c1-15-7-8-16(18(13-15)27(23,24)25)17-14-19(26-21-17)20-9-6-12-22-10-4-2-3-5-11-22/h2-5,7-8,10-11,13-14,20H,6,9,12H2,1H3,(H,23,24,25)