ISDA: 4M1T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 21M

IUPAC Name: N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COc1ccccc1)N1CCCCC1

InChI: InChI=1S/C13H17NO2/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

InChI Key: IUPQNTVJUFOXAX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H20 Cl2 N2 O4 S

Molecular weight: 395.301

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits	1.7.6	N-[1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperidin-4-yl]ethanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChI	InChI	1.03	InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3
InChIKey	InChI	1.03	XSFRSTBQVCUTJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES	CACTVS	3.385	CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	108565292