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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-(phenylmethyl)-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-benzyl-1-chloro-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-5-methyl-8-(phenylmethyl)-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 8-benzyl-1-chloro-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-benzyl-1-chloro-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-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=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

InChI

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