[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(piazthiol-4-ylamino)ethyl] ester Formula: C21H22N4O5S2 MolecularWeight: 474.55318

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC=CC4=NSN=C43

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC=CC4=NSN=C43

InChI

InChI=1S/C21H22N4O5S2/c26-19(22-17-6-5-7-18-20(17)24-31-23-18)14-30-21(27)15-8-10-16(11-9-15)32(28,29)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14H2,(H,22,26)