methyl 3-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-3-oxidanylidene-propanoate

Systemtic Name: methyl 3-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-3-oxidanylidene-propanoate Openeye Name: methyl 3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxo-propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)anilino]-3-oxopropanoic acid methyl ester IUPAC Name: methyl 3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)anilino]-3-keto-propionic acid methyl ester Formula: C16H22N2O5S MolecularWeight: 354.42128

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

COC(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C16H22N2O5S/c1-23-16(20)12-15(19)17-13-6-8-14(9-7-13)24(21,22)18-10-4-2-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)