ISDA: 3R16

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5UN

IUPAC Name: N-(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 H12 N2 O3 S2

Molecular weight: 296.365

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(cc1)S(=O)(=O)N)Cc2sccc2
SMILES_CANONICAL	CACTVS	3.370	N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)cc1
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(sc1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.7.0	c1cc(sc1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C12H12N2O3S2/c13-19(16,17)11-5-3-9(4-6-11)14-12(15)8-10-2-1-7-18-10/h1-7H,8H2,(H,14,15)(H2,13,16,17)
InChIKey	InChI	1.03	ZQWXOBLMDBJRLY-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL573127
PubChem	670143