1-(4-methoxyphenyl)sulfonyl-3-(phenylcarbamoylamino)-2,3,4,7-tetrahydroazepine-2-carboxylic acid

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylcarbamoylamino)-2,3,4,7-tetrahydroazepine-2-carboxylic acid Openeye Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylcarbamoylamino)-2,3,4,7-tetrahydroazepine-2-carboxylic acid CAS Name: 3-[[anilino(oxo)methyl]amino]-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylcarbamoylamino)-2,3,4,7-tetrahydroazepine-2-carboxylic acid Traditional Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylcarbamoylamino)-2,3,4,7-tetrahydroazepine-2-carboxylic acid Formula: C21H23N3O6S MolecularWeight: 445.48882

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)NC(=O)NC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)NC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C21H23N3O6S/c1-30-16-10-12-17(13-11-16)31(28,29)24-14-6-5-9-18(19(24)20(25)26)23-21(27)22-15-7-3-2-4-8-15/h2-8,10-13,18-19H,9,14H2,1H3,(H,25,26)(H2,22,23,27)