4798158 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 16 9 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 2 3 3 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 28 29 4 5 8 18 27 25 26 9 11 13 9 14 15 21 22 10 30 12 31 32 12 33 34 35 36 14 17 16 20 37 38 18 39 19 40 19 41 23 24 25 42 43 26 44 45 27 50 28 51 48 49 46 47 29 29 52 53 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 9 6 7 10 30 3 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 4.3115 11.0735 2.3127 3.5658 5.0572 7.1832 7.6832 3.6452 7.9922 8.7949 7.4928 8.4869 6.3742 6.6832 8.271 5.9982 5.3588 4.9777 4.6558 9.2655 2.6663 3.9579 9.6722 9.8533 2 3.2916 10.6668 10.8478 11.2546 8.4943 9.361 9.106 6.8866 7.5585 8.4223 9.0933 8.4419 7.7137 6.1966 5.174 4.0499 2.1392 2.8963 4.5042 4.3415 3.8187 3.0616 1.4537 1.6164 9.3078 9.6011 11.2122 11.8712 0.682 -1.8669 2.9191 0.0157 1.3482 -2.1786 -0.6398 1.4277 -1.5908 -2.1772 -3.1233 -3.1224 -1.5908 -0.6398 0.1692 0.1449 -1.8231 -0.0638 -1.0544 0.0647 1.2235 2.3775 -0.8488 0.8737 1.9693 3.1233 -0.9534 0.7692 -0.1444 -1.2271 -2.4302 -1.6409 -3.2534 -3.7398 -3.739 -3.2515 0.7652 0.441 0.7323 -2.4149 -1.1857 0.897 0.6478 2.0844 2.8646 3.4498 3.699 2.2624 1.4822 -1.3504 1.4401 1.2708 -0.2092 3 8 8 8 8 8 8 8 8 8 8 8 8 9 13 13 14 16 17 18 20 20 23 24 27 28 10 14 17 16 18 19 19 23 24 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 681 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B3100400000000000000000000000000162C000003C6080000000160058014000001F04004000000C08E1D80E31C183000402800224424070C200102102000888180874888A6022C0919197200C688002D8C8271080000E00040000200000200008000040000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[[4-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[[4-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[[4-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[[4-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[[4-(3-fluorobenzyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H24FN3O3S/c22-17-4-1-3-16(13-17)15-25-20-14-18(29(26,27)23-9-11-28-12-10-23)6-7-19(20)24-8-2-5-21(24)25/h1,3-4,6-7,13-14,21H,2,5,8-12,15H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PZJIXJBJHWADFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 417.152241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H24FN3O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 417.496963 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC2N(C1)C3=C(N2CC4=CC(=CC=C4)F)C=C(C=C3)S(=O)(=O)N5CCOCC5 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC2N(C1)C3=C(N2CC4=CC(=CC=C4)F)C=C(C=C3)S(=O)(=O)N5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 61.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 417.152241 29 1 0 1 0 0 0 0 1 1