4-[azanyl-[1-(2-methyl-2H-1,3-benzothiazol-3-yl)pentan-3-yl]amino]benzenesulfonic acid

Systemtic Name: 4-[azanyl-[1-(2-methyl-2H-1,3-benzothiazol-3-yl)pentan-3-yl]amino]benzenesulfonic acid Openeye Name: 4-[amino-[1-ethyl-3-(2-methyl-2H-1,3-benzothiazol-3-yl)propyl]amino]benzenesulfonic acid CAS Name: 4-[amino-[1-(2-methyl-2H-1,3-benzothiazol-3-yl)pentan-3-yl]amino]benzenesulfonic acid IUPAC Name: 4-[amino-[1-(2-methyl-2H-1,3-benzothiazol-3-yl)pentan-3-yl]amino]benzenesulfonic acid Traditional Name: 4-[amino-[1-ethyl-3-(2-methyl-2H-1,3-benzothiazol-3-yl)propyl]amino]besylic acid Formula: C19H25N3O3S2 MolecularWeight: 407.5501

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCN1C(SC2=CC=CC=C21)C)N(C3=CC=C(C=C3)S(=O)(=O)O)N

Isomeric SMILES

CCC(CCN1C(SC2=CC=CC=C21)C)N(C3=CC=C(C=C3)S(=O)(=O)O)N

InChI

InChI=1S/C19H25N3O3S2/c1-3-15(22(20)16-8-10-17(11-9-16)27(23,24)25)12-13-21-14(2)26-19-7-5-4-6-18(19)21/h4-11,14-15H,3,12-13,20H2,1-2H3,(H,23,24,25)