N-[3-(azepan-1-ylsulfonyl)phenyl]-4-oxidanylidene-3H-phthalazine-1-carboxamide

Systemtic Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-4-oxidanylidene-3H-phthalazine-1-carboxamide Openeye Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide CAS Name: N-[3-(1-azepanylsulfonyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide IUPAC Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide Traditional Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-4-keto-3H-phthalazine-1-carboxamide Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=NNC(=O)C4=CC=CC=C43

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=NNC(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H22N4O4S/c26-20-18-11-4-3-10-17(18)19(23-24-20)21(27)22-15-8-7-9-16(14-15)30(28,29)25-12-5-1-2-6-13-25/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,22,27)(H,24,26)