(phenylmethyl) 4-(5-chloranyl-1,3-dimethyl-pyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(5-chloranyl-1,3-dimethyl-pyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-(5-chloro-1,3-dimethyl-pyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate CAS Name: 4-[(5-chloro-1,3-dimethyl-4-pyrazolyl)sulfonyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-(5-chloro-1,3-dimethyl-pyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C18H23ClN4O4S MolecularWeight: 426.91762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1S(=O)(=O)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3)Cl)C

Isomeric SMILES

CC1=NN(C(=C1S(=O)(=O)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3)Cl)C

InChI

InChI=1S/C18H23ClN4O4S/c1-14-16(17(19)21(2)20-14)28(25,26)23-10-6-9-22(11-12-23)18(24)27-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3