N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,8-dimethylquinolin-2-yl)sulfanyl-butanamide

Systemtic Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,8-dimethylquinolin-2-yl)sulfanyl-butanamide Openeye Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(4,8-dimethyl-2-quinolyl)sulfanyl]butanamide CAS Name: N-[4-(1-azepanylsulfonyl)phenyl]-2-[(4,8-dimethyl-2-quinolinyl)thio]butanamide IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide Traditional Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(4,8-dimethyl-2-quinolyl)thio]butyramide Formula: C27H33N3O3S2 MolecularWeight: 511.69922

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2)SC3=NC4=C(C=CC=C4C)C(=C3)C

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2)SC3=NC4=C(C=CC=C4C)C(=C3)C

InChI

InChI=1S/C27H33N3O3S2/c1-4-24(34-25-18-20(3)23-11-9-10-19(2)26(23)29-25)27(31)28-21-12-14-22(15-13-21)35(32,33)30-16-7-5-6-8-17-30/h9-15,18,24H,4-8,16-17H2,1-3H3,(H,28,31)