(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O5S/c26-20-18-10-3-4-11-19(18)22-23-25(20)15-30-21(27)16-8-7-9-17(14-16)31(28,29)24-12-5-1-2-6-13-24/h3-4,7-11,14H,1-2,5-6,12-13,15H2