ISDA: 9W4Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU3

IUPAC Name: (2~{S})-2-[2,4-bis(fluoranyl)phenyl]-3-oxidanyl-1-[3-(1-pyridin-2-ylsulfonylazetidin-3-ylidene)azetidin-1-yl]propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)N1CC(=C2CN(S(=O)(=O)c3ccccn3)C2)C1

InChI: InChI=1S/C19H19N3O3S/c23-19(10-15-6-2-1-3-7-15)21-11-16(12-21)17-13-22(14-17)26(24,25)18-8-4-5-9-20-18/h1-9H,10-14H2

InChI Key: AIWRMASEOUOIAA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 F2 N3 O4 S

Molecular weight: 435.444

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[2,4-bis(fluoranyl)phenyl]-3-oxidanyl-1-[3-(1-pyridin-2-ylsulfonylazetidin-3-ylidene)azetidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19F2N3O4S/c21-15-4-5-16(18(22)7-15)17(12-26)20(27)24-8-13(9-24)14-10-25(11-14)30(28,29)19-3-1-2-6-23-19/h1-7,17,26H,8-12H2/t17-/m1/s1
InChIKey	InChI	1.06	ZLFKYOIFZJTGPD-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](C(=O)N1CC(C1)=C2CN(C2)[S](=O)(=O)c3ccccn3)c4ccc(F)cc4F
SMILES	CACTVS	3.385	OC[CH](C(=O)N1CC(C1)=C2CN(C2)[S](=O)(=O)c3ccccn3)c4ccc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)S(=O)(=O)N2CC(=C3CN(C3)C(=O)[C@H](CO)c4ccc(cc4F)F)C2
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)S(=O)(=O)N2CC(=C3CN(C3)C(=O)C(CO)c4ccc(cc4F)F)C2