2-[4-[(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(6-chloro-4-oxo-quinazolin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(6-chloro-4-oxo-3-quinazolinyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(6-chloro-4-keto-quinazolin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H19ClN5O3S+ MolecularWeight: 444.91456

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C=NC3=C(C2=O)C=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CN2C=NC3=C(C2=O)C=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4C#N

InChI

InChI=1S/C20H18ClN5O3S/c21-16-5-6-18-17(11-16)20(27)25(13-23-18)14-24-7-9-26(10-8-24)30(28,29)19-4-2-1-3-15(19)12-22/h1-6,11,13H,7-10,14H2/p+1