methyl 3-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoate

Systemtic Name: methyl 3-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoate Openeye Name: methyl 3-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoate CAS Name: 3-[[(E)-3-[4-(1-azepanylsulfonyl)phenyl]-1-oxoprop-2-enyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl 3-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate Traditional Name: 3-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acryloyl]amino]-3-phenyl-propionic acid methyl ester Formula: C25H30N2O5S MolecularWeight: 470.5811

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C1=CC=CC=C1)NC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)CC(C1=CC=CC=C1)NC(=O)/C=C/C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H30N2O5S/c1-32-25(29)19-23(21-9-5-4-6-10-21)26-24(28)16-13-20-11-14-22(15-12-20)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-16,23H,2-3,7-8,17-19H2,1H3,(H,26,28)/b16-13+