ISDA: 9QKF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7P

IUPAC Name: ~{N}-(4-fluoranyl-2,3-dimethyl-phenyl)-2-methyl-5-piperidin-1-ylsulfonyl-furan-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1coc(S(=O)(=O)N2CCCCC2)c1

InChI: InChI=1S/C16H18N2O4S/c19-16(17-14-7-3-1-4-8-14)13-11-15(22-12-13)23(20,21)18-9-5-2-6-10-18/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,17,19)

InChI Key: PMWVPPAAPMKQSE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H23 F N2 O4 S

Molecular weight: 394.460

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4-fluoranyl-2,3-dimethyl-phenyl)-2-methyl-5-piperidin-1-ylsulfonyl-furan-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H23FN2O4S/c1-12-13(2)17(8-7-16(12)20)21-19(23)15-11-18(26-14(15)3)27(24,25)22-9-5-4-6-10-22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,23)
InChIKey	InChI	1.06	ZASIOYPOCUXORE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(cc1C(=O)Nc2ccc(F)c(C)c2C)[S](=O)(=O)N3CCCCC3
SMILES	CACTVS	3.385	Cc1oc(cc1C(=O)Nc2ccc(F)c(C)c2C)[S](=O)(=O)N3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(ccc1NC(=O)c2cc(oc2C)S(=O)(=O)N3CCCCC3)F)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(ccc1NC(=O)c2cc(oc2C)S(=O)(=O)N3CCCCC3)F)C