(E)-4-[2-(azepan-1-ylsulfonyl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxidanylidene-but-2-enoate

Systemtic Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxidanylidene-but-2-enoate Openeye Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-but-2-enoate CAS Name: (E)-4-[2-(1-azepanylsulfonyl)ethyl-[(1-methyl-4-pyrazolyl)methyl]amino]-4-oxo-2-butenoate IUPAC Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoate Traditional Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-keto-but-2-enoate Formula: C17H25N4O5S- MolecularWeight: 397.4692

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)CN(CCS(=O)(=O)N2CCCCCC2)C(=O)C=CC(=O)[O-]

Isomeric SMILES

CN1C=C(C=N1)CN(CCS(=O)(=O)N2CCCCCC2)C(=O)/C=C/C(=O)[O-]

InChI

InChI=1S/C17H26N4O5S/c1-19-13-15(12-18-19)14-20(16(22)6-7-17(23)24)10-11-27(25,26)21-8-4-2-3-5-9-21/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,23,24)/p-1/b7-6+