(E)-4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-3-ylmethyl)amino]-4-oxidanylidene-but-2-enoic acid

Systemtic Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-3-ylmethyl)amino]-4-oxidanylidene-but-2-enoic acid Openeye Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-(3-pyridylmethyl)amino]-4-oxo-but-2-enoic acid CAS Name: (E)-4-[2-(1-azepanylsulfonyl)ethyl-(3-pyridinylmethyl)amino]-4-oxo-2-butenoic acid IUPAC Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid Traditional Name: (E)-4-[2-(azepan-1-ylsulfonyl)ethyl-(3-pyridylmethyl)amino]-4-keto-but-2-enoic acid Formula: C18H25N3O5S MolecularWeight: 395.4732

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)CCN(CC2=CN=CC=C2)C(=O)C=CC(=O)O

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)CCN(CC2=CN=CC=C2)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C18H25N3O5S/c22-17(7-8-18(23)24)20(15-16-6-5-9-19-14-16)12-13-27(25,26)21-10-3-1-2-4-11-21/h5-9,14H,1-4,10-13,15H2,(H,23,24)/b8-7+