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

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic 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)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H21ClN4O5S MolecularWeight: 476.93324

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN4O5S/c22-17-10-9-15(13-19(17)32(29,30)25-11-5-1-2-6-12-25)21(28)31-14-26-20(27)16-7-3-4-8-18(16)23-24-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2