ISDA: 29TM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4O

IUPAC Name: 6-(azetidin-1-yl)-~{N}-(2-ethoxyphenyl)sulfonyl-4-fluoranyl-1-benzofuran-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NS(=O)(=O)c1ccccc1)c1cc2ccc(N3CCC3)cc2o1

InChI: InChI=1S/C18H16N2O4S/c21-18(19-25(22,23)15-5-2-1-3-6-15)17-11-13-7-8-14(12-16(13)24-17)20-9-4-10-20/h1-3,5-8,11-12H,4,9-10H2,(H,19,21)

InChI Key: DHFCMTZZGULCSV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 F N2 O5 S

Molecular weight: 418.439

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-(azetidin-1-yl)-~{N}-(2-ethoxyphenyl)sulfonyl-4-fluoranyl-1-benzofuran-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19FN2O5S/c1-2-27-16-6-3-4-7-19(16)29(25,26)22-20(24)18-12-14-15(21)10-13(11-17(14)28-18)23-8-5-9-23/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,22,24)
InChIKey	InChI	1.06	XKBVDFIVHCHXTG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c2)N4CCC4
SMILES	CACTVS	3.385	CCOc1ccccc1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c2)N4CCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccccc1S(=O)(=O)NC(=O)c2cc3c(o2)cc(cc3F)N4CCC4
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccccc1S(=O)(=O)NC(=O)c2cc3c(o2)cc(cc3F)N4CCC4