ISDA: 9PAQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CHL

IUPAC Name: N-(4-{2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1

InChI: InChI=1S/C25H25N3O2/c29-24(28-17-15-27(16-18-28)23-9-5-2-6-10-23)19-20-11-13-22(14-12-20)26-25(30)21-7-3-1-4-8-21/h1-14H,15-19H2,(H,26,30)

InChI Key: UXMFWQURQCANCO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H28 Cl2 N4 O4 S

Molecular weight: 575.507

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(4-{2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]-2-oxidanylidene-ethyl]phenyl]-2-[methyl(methylsulfonyl)amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1)N1CCN(CC1)c1cc(Cl)cc(Cl)c1
InChI	InChI	1.06	InChI=1S/C27H28Cl2N4O4S/c1-31(38(2,36)37)25-6-4-3-5-24(25)27(35)30-22-9-7-19(8-10-22)15-26(34)33-13-11-32(12-14-33)23-17-20(28)16-21(29)18-23/h3-10,16-18H,11-15H2,1-2H3,(H,30,35)
InChIKey	InChI	1.06	GUWJOTQUAVLMII-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccccc1C(=O)Nc2ccc(CC(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)cc2)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN(c1ccccc1C(=O)Nc2ccc(CC(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)cc2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(c1ccccc1C(=O)Nc2ccc(cc2)CC(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN(c1ccccc1C(=O)Nc2ccc(cc2)CC(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C