ISDA: 9QK8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I68

IUPAC Name: ~{N}-(3-azanyl-4-fluoranyl-phenyl)-2-methyl-5-morpholin-4-ylsulfonyl-furan-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1coc(S(=O)(=O)N2CCOCC2)c1

InChI: InChI=1S/C15H16N2O5S/c18-15(16-13-4-2-1-3-5-13)12-10-14(22-11-12)23(19,20)17-6-8-21-9-7-17/h1-5,10-11H,6-9H2,(H,16,18)

InChI Key: KFIPOAKPBPOYEL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H18 F N3 O5 S

Molecular weight: 383.395

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-azanyl-4-fluoranyl-phenyl)-2-methyl-5-morpholin-4-ylsulfonyl-furan-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H18FN3O5S/c1-10-12(16(21)19-11-2-3-13(17)14(18)8-11)9-15(25-10)26(22,23)20-4-6-24-7-5-20/h2-3,8-9H,4-7,18H2,1H3,(H,19,21)
InChIKey	InChI	1.06	QYQRILNKNDUNLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(cc1C(=O)Nc2ccc(F)c(N)c2)[S](=O)(=O)N3CCOCC3
SMILES	CACTVS	3.385	Cc1oc(cc1C(=O)Nc2ccc(F)c(N)c2)[S](=O)(=O)N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)S(=O)(=O)N2CCOCC2)C(=O)Nc3ccc(c(c3)N)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)S(=O)(=O)N2CCOCC2)C(=O)Nc3ccc(c(c3)N)F