ISDA: 3R17

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5UM

IUPAC Name: N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1cccs1)Nc1ccccc1

InChI: InChI=1S/C12H11NOS/c14-12(9-11-7-4-8-15-11)13-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)

InChI Key: OZAZJRGTYBNVMJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 F N2 O3 S2

Molecular weight: 314.356

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
OpenEye OEToolkits	1.7.0	N-(2-fluoro-4-sulfamoyl-phenyl)-2-thiophen-2-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(cc1F)S(=O)(=O)N)Cc2sccc2
SMILES_CANONICAL	CACTVS	3.370	N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)c(F)c1
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(sc1)CC(=O)Nc2ccc(cc2F)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.7.0	c1cc(sc1)CC(=O)Nc2ccc(cc2F)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C12H11FN2O3S2/c13-10-7-9(20(14,17)18)3-4-11(10)15-12(16)6-8-2-1-5-19-8/h1-5,7H,6H2,(H,15,16)(H2,14,17,18)
InChIKey	InChI	1.03	XAKMDYVUOKFDSL-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL574246
PubChem	44520897