Structural Complex
Chemical ID: A1DEK
IUPAC Name: N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccccc2NS(=O)(=O)C2CC2)CC1
InChI: InChI=1S/C18H21N5O5S/c24-16-11-14(19-18(26)20-16)17(25)23-9-7-22(8-10-23)15-4-2-1-3-13(15)21-29(27,28)12-5-6-12/h1-4,11-12,21H,5-10H2,(H2,19,20,24,26)
InChI Key: UMWDXLIYQRNJCH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C18 H19 Cl2 N5 O5 S
Molecular weight: 488.345
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanesulfonamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[2-[4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]piperazin-1-yl]-4,5-bis(chloranyl)phenyl]cyclopropanesulfonamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NS(=O)(=O)C1CC1
InChI InChI 1.06 InChI=1S/C18H19Cl2N5O5S/c19-11-7-13(23-31(29,30)10-1-2-10)15(8-12(11)20)24-3-5-25(6-4-24)17(27)14-9-16(26)22-18(28)21-14/h7-10,23H,1-6H2,(H2,21,22,26,28)
InChIKey InChI 1.06 GXYDCPCKLJLBRK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1cc(N[S](=O)(=O)C2CC2)c(cc1Cl)N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES CACTVS 3.385 Clc1cc(N[S](=O)(=O)C2CC2)c(cc1Cl)N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)NS(=O)(=O)C4CC4
SMILES OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)NS(=O)(=O)C4CC4
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