N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanyl-benzamide

Systemtic Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanyl-benzamide Openeye Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanyl-benzamide CAS Name: N-[5-(1-azepanylsulfonyl)-2-methoxyphenyl]-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]benzamide IUPAC Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide Traditional Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]benzamide Formula: C29H31N3O7S2 MolecularWeight: 597.70234

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)C3=CC=CC=C3SCC(=O)NC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)NC(=O)C3=CC=CC=C3SCC(=O)NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C29H31N3O7S2/c1-37-24-13-11-21(41(35,36)32-14-6-2-3-7-15-32)17-23(24)31-29(34)22-8-4-5-9-27(22)40-18-28(33)30-20-10-12-25-26(16-20)39-19-38-25/h4-5,8-13,16-17H,2-3,6-7,14-15,18-19H2,1H3,(H,30,33)(H,31,34)