2-[(2E)-2-[5-azanylidene-3-methyl-1-(3-sulfophenyl)pyrazol-4-ylidene]hydrazinyl]-4-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]benzenesulfonic acid

Systemtic Name: 2-[(2E)-2-[5-azanylidene-3-methyl-1-(3-sulfophenyl)pyrazol-4-ylidene]hydrazinyl]-4-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]benzenesulfonic acid Openeye Name: 4-[(5-chloro-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-[(2E)-2-[5-imino-3-methyl-1-(3-sulfophenyl)pyrazol-4-ylidene]hydrazino]benzenesulfonic acid CAS Name: 4-[(5-chloro-6-methyl-2-methylsulfonyl-4-pyrimidinyl)amino]-2-[(2E)-2-[5-imino-3-methyl-1-(3-sulfophenyl)-4-pyrazolylidene]hydrazinyl]benzenesulfonic acid IUPAC Name: 4-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-2-[(2E)-2-[5-imino-3-methyl-1-(3-sulfophenyl)pyrazol-4-ylidene]hydrazinyl]benzenesulfonic acid Traditional Name: 4-[(5-chloro-2-mesyl-6-methyl-pyrimidin-4-yl)amino]-2-[(N'E)-N'-[5-imino-3-methyl-1-(3-sulfophenyl)-2-pyrazolin-4-ylidene]hydrazino]besylic acid Formula: C22H21ClN8O8S3 MolecularWeight: 657.09894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=CC(=C(C=C2)S(=O)(=O)O)NN=C3C(=NN(C3=N)C4=CC(=CC=C4)S(=O)(=O)O)C)Cl

Isomeric SMILES

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=CC(=C(C=C2)S(=O)(=O)O)N/N=C/3\C(=NN(C3=N)C4=CC(=CC=C4)S(=O)(=O)O)C)Cl

InChI

InChI=1S/C22H21ClN8O8S3/c1-11-18(23)21(27-22(25-11)40(3,32)33)26-13-7-8-17(42(37,38)39)16(9-13)28-29-19-12(2)30-31(20(19)24)14-5-4-6-15(10-14)41(34,35)36/h4-10,24,28H,1-3H3,(H,25,26,27)(H,34,35,36)(H,37,38,39)/b24-20?,29-19+