1-(4-methoxyphenyl)sulfonyl-3-(3-phenylpropanoylamino)-2,3,4,5-tetrahydroazepine-2-carboxylic acid

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-3-(3-phenylpropanoylamino)-2,3,4,5-tetrahydroazepine-2-carboxylic acid Openeye Name: 1-(4-methoxyphenyl)sulfonyl-3-(3-phenylpropanoylamino)-2,3,4,5-tetrahydroazepine-2-carboxylic acid CAS Name: 1-(4-methoxyphenyl)sulfonyl-3-[(1-oxo-3-phenylpropyl)amino]-2,3,4,5-tetrahydroazepine-2-carboxylic acid IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-3-(3-phenylpropanoylamino)-2,3,4,5-tetrahydroazepine-2-carboxylic acid Traditional Name: 3-(hydrocinnamoylamino)-1-(4-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydroazepine-2-carboxylic acid Formula: C23H26N2O6S MolecularWeight: 458.52734

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2C=CCCC(C2C(=O)O)NC(=O)CCC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2C=CCCC(C2C(=O)O)NC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C23H26N2O6S/c1-31-18-11-13-19(14-12-18)32(29,30)25-16-6-5-9-20(22(25)23(27)28)24-21(26)15-10-17-7-3-2-4-8-17/h2-4,6-8,11-14,16,20,22H,5,9-10,15H2,1H3,(H,24,26)(H,27,28)