ISDA: 3NX7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NHK

IUPAC Name: N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H16 N2 O6 S

Molecular weight: 304.320

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
OpenEye OEToolkits	1.7.0	N-hydroxy-2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonyl-amino]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(CC(=O)NO)CCO)c1ccc(OC)cc1
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)[S](=O)(=O)N(CCO)CC(=O)NO
SMILES	CACTVS	3.370	COc1ccc(cc1)[S](=O)(=O)N(CCO)CC(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1ccc(cc1)S(=O)(=O)N(CCO)CC(=O)NO
SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(cc1)S(=O)(=O)N(CCO)CC(=O)NO
InChI	InChI	1.03	InChI=1S/C11H16N2O6S/c1-19-9-2-4-10(5-3-9)20(17,18)13(6-7-14)8-11(15)12-16/h2-5,14,16H,6-8H2,1H3,(H,12,15)
InChIKey	InChI	1.03	IVGHGMHNUBCTDC-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	46829322
ZINC	ZINC000058650403