ISDA: 9T7I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JT8

IUPAC Name: 4-methoxy-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(NCc1c[nH]nc1-c1cccs1)c1ccccc1

InChI: InChI=1S/C14H13N3O2S2/c18-21(19,12-5-2-1-3-6-12)16-10-11-9-15-17-14(11)13-7-4-8-20-13/h1-9,16H,10H2,(H,15,17)

InChI Key: RGBUSLNPLCBRGG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H15 N3 O3 S2

Molecular weight: 349.428

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-methoxy-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H15N3O3S2/c1-21-12-4-6-13(7-5-12)23(19,20)17-10-11-9-16-18-15(11)14-3-2-8-22-14/h2-9,17H,10H2,1H3,(H,16,18)
InChIKey	InChI	1.06	QPSNFLDHTITGFO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)NCc2c[nH]nc2c3sccc3
SMILES	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)NCc2c[nH]nc2c3sccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)S(=O)(=O)NCc2c[nH]nc2c3cccs3
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)S(=O)(=O)NCc2c[nH]nc2c3cccs3