ISDA: 9QKB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7A

IUPAC Name: ~{N}-[4-fluoranyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-2-methyl-5-morpholin-4-ylsulfonyl-furan-3-carboxamide

Formal Charge: 1

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 H17 F N3 O7 S

Molecular weight: 414.385

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[2-fluoranyl-5-[(2-methyl-5-morpholin-4-ylsulfonyl-furan-3-yl)carbonylamino]phenyl]-oxidanyl-oxidanylidene-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16FN3O7S/c1-10-12(9-15(27-10)28(24,25)19-4-6-26-7-5-19)16(21)18-11-2-3-13(17)14(8-11)20(22)23/h2-3,8-9H,4-7H2,1H3,(H-,18,21,22,23)/p+1
InChIKey	InChI	1.06	LPLXYXXXCOHQGY-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(cc1C(=O)Nc2ccc(F)c(c2)[N+](O)=O)[S](=O)(=O)N3CCOCC3
SMILES	CACTVS	3.385	Cc1oc(cc1C(=O)Nc2ccc(F)c(c2)[N+](O)=O)[S](=O)(=O)N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)S(=O)(=O)N2CCOCC2)C(=O)Nc3ccc(c(c3)[N+](=O)O)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)S(=O)(=O)N2CCOCC2)C(=O)Nc3ccc(c(c3)[N+](=O)O)F