(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C23H26N4O5S MolecularWeight: 470.54134

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C23H26N4O5S/c28-22(32-17-27-23(29)20-7-3-4-8-21(20)24-25-27)14-11-18-9-12-19(13-10-18)33(30,31)26-15-5-1-2-6-16-26/h3-4,7-10,12-13H,1-2,5-6,11,14-17H2