3-(3-tert-butyl-5-methoxy-2-oxidanyl-phenyl)-1-pyridin-3-yl-1-(pyridin-4-ylmethyl)urea; 4-methylbenzenesulfonic acid

Systemtic Name: 3-(3-tert-butyl-5-methoxy-2-oxidanyl-phenyl)-1-pyridin-3-yl-1-(pyridin-4-ylmethyl)urea; 4-methylbenzenesulfonic acid Openeye Name: 3-(3-tert-butyl-2-hydroxy-5-methoxy-phenyl)-1-(3-pyridyl)-1-(4-pyridylmethyl)urea; 4-methylbenzenesulfonic acid CAS Name: 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-1-(3-pyridinyl)-1-(pyridin-4-ylmethyl)urea; 4-methylbenzenesulfonic acid IUPAC Name: 3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-1-pyridin-3-yl-1-(pyridin-4-ylmethyl)urea; 4-methylbenzenesulfonic acid Traditional Name: 3-(3-tert-butyl-2-hydroxy-5-methoxy-phenyl)-1-(3-pyridyl)-1-(4-pyridylmethyl)urea; tosylic acid Formula: C37H42N4O9S2 MolecularWeight: 750.88078

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)C1=CC(=CC(=C1O)NC(=O)N(CC2=CC=NC=C2)C3=CN=CC=C3)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)C1=CC(=CC(=C1O)NC(=O)N(CC2=CC=NC=C2)C3=CN=CC=C3)OC

InChI

InChI=1S/C23H26N4O3.2C7H8O3S/c1-23(2,3)19-12-18(30-4)13-20(21(19)28)26-22(29)27(17-6-5-9-25-14-17)15-16-7-10-24-11-8-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-14,28H,15H2,1-4H3,(H,26,29);2*2-5H,1H3,(H,8,9,10)