4-azanylbenzenesulfonic acid; ethyl N-[2-azanyl-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

Systemtic Name: 4-azanylbenzenesulfonic acid; ethyl N-[2-azanyl-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate Openeye Name: 4-aminobenzenesulfonic acid; ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridyl]carbamate CAS Name: 4-aminobenzenesulfonic acid; N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester IUPAC Name: 4-aminobenzenesulfonic acid; ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate Traditional Name: 4-aminobesylic acid; N-[2-amino-6-[(4-fluorobenzyl)amino]-3-pyridyl]carbamic acid ethyl ester Formula: C21H24FN5O5S MolecularWeight: 477.509163

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C1=CC(=CC=C1N)S(=O)(=O)O

Isomeric SMILES

CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C1=CC(=CC=C1N)S(=O)(=O)O

InChI

InChI=1S/C15H17FN4O2.C6H7NO3S/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;7-5-1-3-6(4-2-5)11(8,9)10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-4H,7H2,(H,8,9,10)