Structural Complex
Chemical ID: A1DC3
IUPAC Name: N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}-4-methylbenzene-1-sulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1
InChI: InChI=1S/C21H21N5O5S/c27-19-14-17(22-21(29)23-19)20(28)26-12-10-25(11-13-26)18-9-5-4-8-16(18)24-32(30,31)15-6-2-1-3-7-15/h1-9,14,24H,10-13H2,(H2,22,23,27,29)
InChI Key: OKKCIQWTSDWFNE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H21 Cl2 N5 O5 S
Molecular weight: 538.404
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 6
Heavy Atoms: 35
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}-4-methylbenzene-1-sulfonamide
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]-4-methyl-benzenesulfonamide
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)c1ccc(C)cc1
InChI InChI 1.06 InChI=1S/C22H21Cl2N5O5S/c1-13-2-4-14(5-3-13)35(33,34)27-17-10-15(23)16(24)11-19(17)28-6-8-29(9-7-28)21(31)18-12-20(30)26-22(32)25-18/h2-5,10-12,27H,6-9H2,1H3,(H2,25,26,30,32)
InChIKey InChI 1.06 XLMBINNWNZSTPE-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Cl)c(Cl)cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Cl)c(Cl)cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1)S(=O)(=O)Nc2cc(c(cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4)Cl)Cl
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1)S(=O)(=O)Nc2cc(c(cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4)Cl)Cl
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