3-[[4-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile hydrochloride

Systemtic Name: 3-[[4-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile hydrochloride Openeye Name: 3-[[4-(2-chloro-4-methylsulfonyl-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile hydrochloride CAS Name: 3-[[4-[(2-chloro-4-methylsulfonylphenyl)-oxomethyl]-1,4-diazepan-1-yl]methyl]benzonitrile hydrochloride IUPAC Name: 3-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile hydrochloride Traditional Name: 3-[[4-(2-chloro-4-mesyl-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile hydrochloride Formula: C21H23Cl2N3O3S MolecularWeight: 468.39662

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=CC(=C3)C#N)Cl.Cl

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=CC(=C3)C#N)Cl.Cl

InChI

InChI=1S/C21H22ClN3O3S.ClH/c1-29(27,28)18-6-7-19(20(22)13-18)21(26)25-9-3-8-24(10-11-25)15-17-5-2-4-16(12-17)14-23;/h2,4-7,12-13H,3,8-11,15H2,1H3;1H