[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C24H24N4O5S MolecularWeight: 480.53616

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N

InChI

InChI=1S/C24H24N4O5S/c25-13-16-28-22(26-21-8-4-3-7-20(21)23(28)29)17-33-24(30)18-9-11-19(12-10-18)34(31,32)27-14-5-1-2-6-15-27/h3-4,7-12H,1-2,5-6,14-17H2