44416626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 25 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 35 26 28 22 24 9 10 36 10 11 14 22 42 18 24 45 11 13 12 15 17 19 14 37 16 16 38 39 18 40 20 21 41 21 43 44 23 26 27 25 28 29 30 31 46 32 33 47 34 48 34 49 35 50 35 51 52 53 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 4.5981 12.592 4.5981 14.092 9.0084 9.0084 5.4641 12.592 8.0622 9.592 8.0622 10.592 7.1962 6.3301 7.1962 6.3301 11.092 12.092 11.092 12.592 12.092 4.5981 3.732 13.592 14.092 3.732 2.866 13.592 15.092 2.866 2 14.092 15.592 2 15.092 9.201 7.1962 7.1962 5.7932 10.782 10.782 5.4641 13.212 12.402 12.282 2.866 15.402 2.866 1.4631 13.782 16.212 1.4631 15.402 3.4151 -2.549 0.4151 0.049 1.7198 0.1103 1.9151 -0.817 1.4151 0.9151 0.4151 0.9151 1.9151 1.4151 -0.0849 0.4151 0.049 0.049 1.7811 0.9151 1.7811 1.4151 1.9151 -0.817 -1.683 2.9151 1.4151 -2.549 -1.683 3.4151 1.9151 -3.4151 -2.549 2.9151 -3.4151 2.3091 2.5351 -0.7049 0.1051 -0.4879 2.318 2.5351 0.9151 2.318 -1.3539 0.7951 -1.1461 4.0351 1.6051 -3.952 -2.549 3.2251 -3.952 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 11 12 12 13 14 15 17 18 19 20 23 23 25 25 26 27 28 29 30 31 32 33 9 10 10 11 11 13 15 17 19 14 16 16 18 20 21 21 26 27 28 29 30 31 32 33 34 34 35 35 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 755 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000600000000000000000000000001600000003060C180000000005801F400001E02100000000C0A819F2031D0B6C99000A8032772740082802DA517A00999213076D88868B2C1DFD1942508689402C8CDA71888008E00008040040100200001008008020040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[2-[3-[[(2-chlorophenyl)-oxomethyl]amino]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-<I>N</I>-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3<I>H</I>-benzimidazol-5-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-N-[2-[3-[(2-chlorophenyl)carbonylamino]phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H18Cl2N4O2/c28-21-10-3-1-8-19(21)26(34)30-17-7-5-6-16(14-17)25-32-23-13-12-18(15-24(23)33-25)31-27(35)20-9-2-4-11-22(20)29/h1-15H,(H,30,34)(H,31,35)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNNVALFLYQXYNU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.0806812 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H18Cl2N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)NC(=O)C5=CC=CC=C5Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)NC(=O)C5=CC=CC=C5Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.0806812 35 0 0 0 0 0 0 0 1 -1