ISDA: 9W7Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVK

IUPAC Name: 4-[3-[1-[(2~{S})-3-oxidanyl-2-phenyl-propanoyl]azetidin-3-ylidene]azetidin-1-yl]sulfonylbenzenecarbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)N1CC(=C2CN(S(=O)(=O)c3ccccc3)C2)C1

InChI: InChI=1S/C20H20N2O3S/c23-20(11-16-7-3-1-4-8-16)21-12-17(13-21)18-14-22(15-18)26(24,25)19-9-5-2-6-10-19/h1-10H,11-15H2

InChI Key: QBRBOBHXKOPSIE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H21 N3 O4 S

Molecular weight: 423.485

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[3-[1-[(2~{S})-3-oxidanyl-2-phenyl-propanoyl]azetidin-3-ylidene]azetidin-1-yl]sulfonylbenzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H21N3O4S/c23-10-16-6-8-20(9-7-16)30(28,29)25-13-19(14-25)18-11-24(12-18)22(27)21(15-26)17-4-2-1-3-5-17/h1-9,21,26H,11-15H2/t21-/m1/s1
InChIKey	InChI	1.06	FPWQJXOIPQHHBQ-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](C(=O)N1CC(C1)=C2CN(C2)[S](=O)(=O)c3ccc(cc3)C#N)c4ccccc4
SMILES	CACTVS	3.385	OC[CH](C(=O)N1CC(C1)=C2CN(C2)[S](=O)(=O)c3ccc(cc3)C#N)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H](CO)C(=O)N2CC(=C3CN(C3)S(=O)(=O)c4ccc(cc4)C#N)C2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(CO)C(=O)N2CC(=C3CN(C3)S(=O)(=O)c4ccc(cc4)C#N)C2