ISDA: 6QEJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HZT

IUPAC Name: ~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1cccs1)N(Cc1ccccc1)Cc1ncn[nH]1

InChI: InChI=1S/C14H14N4O2S2/c19-22(20,14-7-4-8-21-14)18(10-13-15-11-16-17-13)9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,15,16,17)

InChI Key: LEFBRQKEMFGDJX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 F N4 O2 S2

Molecular weight: 352.407

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H13FN4O2S2/c15-12-5-3-11(4-6-12)8-19(9-13-16-10-17-18-13)23(20,21)14-2-1-7-22-14/h1-7,10H,8-9H2,(H,16,17,18)
InChIKey	InChI	1.03	UGVZRLMKBSBNEC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)cc1
SMILES	CACTVS	3.385	Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)Cc3[nH]ncn3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)Cc3[nH]ncn3

Chemical Database Mapping

Database	Reference ID
PubChem	46209555
SureChEMBL	SCHEMBL10028038