ISDA: 9SOO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JO5

IUPAC Name: 4-[2-[4-(azanylsulfonimidoyl)phenyl]ethynyl]benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(#Cc1ccccc1)c1ccccc1

InChI: InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H

InChI Key: JRXXLCKWQFKACW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 N3 O3 S2

Molecular weight: 335.401

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[2-[4-(azanylsulfonimidoyl)phenyl]ethynyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13N3O3S2/c15-21(16,18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22(17,19)20/h3-10H,(H3,15,16,18)(H2,17,19,20)
InChIKey	InChI	1.06	HIVOGLHXPIUQEC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S@@](=N)(=O)c1ccc(cc1)C#Cc2ccc(cc2)[S](N)(=O)=O
SMILES	CACTVS	3.385	N[S](=N)(=O)c1ccc(cc1)C#Cc2ccc(cc2)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#Cc2ccc(cc2)S(=O)(=O)N)[S@](=N)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#Cc2ccc(cc2)S(=O)(=O)N)S(=N)(=O)N