ISDA: 9YVI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZB

IUPAC Name: N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}naphthalene-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)c1cccc2ccccc12

InChI: InChI=1S/C19H14N4O3S2/c24-18(17-7-3-5-13-4-1-2-6-16(13)17)21-14-8-10-15(11-9-14)28(25,26)23-19-22-20-12-27-19/h1-12H,(H,21,24)(H,22,23)

InChI Key: PQUQXBKEUJXSNX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H18 N4 O3 S2

Molecular weight: 438.523

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}naphthalene-1-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]naphthalene-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(Nc1nnc(CC)s1)c1ccc(NC(=O)c2cccc3ccccc32)cc1
InChI	InChI	1.06	InChI=1S/C21H18N4O3S2/c1-2-19-23-24-21(29-19)25-30(27,28)16-12-10-15(11-13-16)22-20(26)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H,22,26)(H,24,25)
InChIKey	InChI	1.06	HJZPZKJJQGFFBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1sc(N[S](=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)nn1
SMILES	CACTVS	3.385	CCc1sc(N[S](=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)nn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3cccc4c3cccc4
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3cccc4c3cccc4