ISDA: 8Q55

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JOL

IUPAC Name: 2-chloranyl-~{N}-[[1-(4-methylphenyl)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: C15 H21 Cl N2 O3 S

Molecular weight: 344.857

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H21ClN2O3S/c1-12-2-4-14(5-3-12)22(20,21)18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19)
InChIKey	InChI	1.06	KVPDKLAGZDLNEK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)CNC(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)CNC(=O)CCl