2-[1-(azepan-2-yl)ethoxy-phenyl-methyl]-2-(4-methoxyphenyl)sulfonyl-pentanoic acid

Systemtic Name: 2-[1-(azepan-2-yl)ethoxy-phenyl-methyl]-2-(4-methoxyphenyl)sulfonyl-pentanoic acid Openeye Name: 2-[1-(azepan-2-yl)ethoxy-phenyl-methyl]-2-(4-methoxyphenyl)sulfonyl-pentanoic acid CAS Name: 2-[1-(2-azepanyl)ethoxy-phenylmethyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid IUPAC Name: 2-[1-(azepan-2-yl)ethoxy-phenylmethyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid Traditional Name: 2-[1-(azepan-2-yl)ethoxy-phenyl-methyl]-2-(4-methoxyphenyl)sulfonyl-valeric acid Formula: C27H37NO6S MolecularWeight: 503.65078

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(C1=CC=CC=C1)OC(C)C2CCCCCN2)(C(=O)O)S(=O)(=O)C3=CC=C(C=C3)OC

Isomeric SMILES

CCCC(C(C1=CC=CC=C1)OC(C)C2CCCCCN2)(C(=O)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C27H37NO6S/c1-4-18-27(26(29)30,35(31,32)23-16-14-22(33-3)15-17-23)25(21-11-7-5-8-12-21)34-20(2)24-13-9-6-10-19-28-24/h5,7-8,11-12,14-17,20,24-25,28H,4,6,9-10,13,18-19H2,1-3H3,(H,29,30)