ethyl 4-[5-(azepan-1-ylsulfonyl)-2-methyl-phenyl]carbonylpiperazine-1-carboxylate

Systemtic Name: ethyl 4-[5-(azepan-1-ylsulfonyl)-2-methyl-phenyl]carbonylpiperazine-1-carboxylate Openeye Name: ethyl 4-[5-(azepan-1-ylsulfonyl)-2-methyl-benzoyl]piperazine-1-carboxylate CAS Name: 4-[[5-(1-azepanylsulfonyl)-2-methylphenyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]piperazine-1-carboxylate Traditional Name: 4-[5-(azepan-1-ylsulfonyl)-2-methyl-benzoyl]piperazine-1-carboxylic acid ethyl ester Formula: C21H31N3O5S MolecularWeight: 437.55294

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)C

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)C

InChI

InChI=1S/C21H31N3O5S/c1-3-29-21(26)23-14-12-22(13-15-23)20(25)19-16-18(9-8-17(19)2)30(27,28)24-10-6-4-5-7-11-24/h8-9,16H,3-7,10-15H2,1-2H3