ISDA: 6SKS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E68

IUPAC Name: ~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)c1ccccc1)NCCc1c[nH]cn1

InChI: InChI=1S/C14H16N4O2/c19-13(16-7-6-12-8-15-10-18-12)9-17-14(20)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,15,18)(H,16,19)(H,17,20)

InChI Key: KNDPRHHBJLNJFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 N5 O4 S

Molecular weight: 351.381

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H17N5O4S/c15-24(22,23)12-3-1-10(2-4-12)14(21)18-8-13(20)17-6-5-11-7-16-9-19-11/h1-4,7,9H,5-6,8H2,(H,16,19)(H,17,20)(H,18,21)(H2,15,22,23)
InChIKey	InChI	1.03	JXAVAPDFALAUKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCCc2c[nH]cn2
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCCc2c[nH]cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NCC(=O)NCCc2c[nH]cn2)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NCC(=O)NCCc2c[nH]cn2)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	154573615