ISDA: 8Q5C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W5T

IUPAC Name: ~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)N1CCCCC1

InChI: InChI=1S/C11H15NO2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2

InChI Key: VRYWBMTXKFQBCA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H19 Cl N2 O3 S

Molecular weight: 330.830

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H19ClN2O3S/c1-11(18)16-10-12-6-8-17(9-7-12)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-10H2,1H3,(H,16,18)
InChIKey	InChI	1.06	TUFYUMNYEVIILH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
SMILES	CACTVS	3.385	CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl