ISDA: 9rfq

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFN

IUPAC Name: 2-(phenylmethyl)-6-(phenylsulfonyl)phthalazin-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccc(S(=O)(=O)c3ccccc3)cc2cnn1Cc1ccccc1

InChI: InChI=1S/C21H16N2O3S/c24-21-20-12-11-19(27(25,26)18-9-5-2-6-10-18)13-17(20)14-22-23(21)15-16-7-3-1-4-8-16/h1-14H,15H2

InChI Key: QCDDMJYCFMMEHW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H16 N2 O3 S

Molecular weight: 376.428

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(phenylmethyl)-6-(phenylsulfonyl)phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H16N2O3S/c24-21-20-12-11-19(27(25,26)18-9-5-2-6-10-18)13-17(20)14-22-23(21)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKey	InChI	1.06	QCDDMJYCFMMEHW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N(Cc2ccccc2)N=Cc3cc(ccc13)[S](=O)(=O)c4ccccc4
SMILES	CACTVS	3.385	O=C1N(Cc2ccccc2)N=Cc3cc(ccc13)[S](=O)(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2C(=O)c3ccc(cc3C=N2)S(=O)(=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2C(=O)c3ccc(cc3C=N2)S(=O)(=O)c4ccccc4

Chemical Database Mapping

Database	Reference ID
PubChem	168254586