5-[2-azanyl-5-(tert-butylcarbamoylamino)phenyl]sulfonyl-2-methyl-benzenesulfonic acid

Systemtic Name: 5-[2-azanyl-5-(tert-butylcarbamoylamino)phenyl]sulfonyl-2-methyl-benzenesulfonic acid Openeye Name: 5-[2-amino-5-(tert-butylcarbamoylamino)phenyl]sulfonyl-2-methyl-benzenesulfonic acid CAS Name: 5-[2-amino-5-[[(tert-butylamino)-oxomethyl]amino]phenyl]sulfonyl-2-methylbenzenesulfonic acid IUPAC Name: 5-[2-amino-5-(tert-butylcarbamoylamino)phenyl]sulfonyl-2-methylbenzenesulfonic acid Traditional Name: 5-[2-amino-5-(tert-butylcarbamoylamino)phenyl]sulfonyl-2-methyl-besylic acid Formula: C18H23N3O6S2 MolecularWeight: 441.52172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)NC(C)(C)C)N)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)NC(C)(C)C)N)S(=O)(=O)O

InChI

InChI=1S/C18H23N3O6S2/c1-11-5-7-13(10-15(11)29(25,26)27)28(23,24)16-9-12(6-8-14(16)19)20-17(22)21-18(2,3)4/h5-10H,19H2,1-4H3,(H2,20,21,22)(H,25,26,27)