phenyl 1-chloranyl-5-methyl-6-(phenylmethyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate

Systemtic Name: phenyl 1-chloranyl-5-methyl-6-(phenylmethyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 6-benzyl-1-chloro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-5-methyl-6-(phenylmethyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 6-benzyl-1-chloro-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 6-benzyl-1-chloro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C29H27ClN4O5S2 MolecularWeight: 611.13148

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C29H27ClN4O5S2/c1-19(2)40(35,36)24-15-21(14-20-10-6-4-7-11-20)27-22(16-24)17-25(41(37,38)39-23-12-8-5-9-13-23)33-26-28(30)31-18-32-29(26)34(27)3/h4-13,15-16,18-19H,14,17H2,1-3H3