24891945 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 17 16 16 9 8 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 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 1 1 1 1 1 1 1 2 2 2 2 3 3 4 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 26 27 27 27 28 28 30 30 31 32 32 32 33 33 33 34 34 35 35 36 37 71 5 6 8 19 29 30 36 25 12 18 25 26 29 28 32 33 29 31 13 14 38 15 39 40 16 41 42 17 43 44 17 45 46 47 48 49 50 51 20 21 22 52 23 53 24 54 24 55 25 27 56 57 28 58 59 60 61 31 34 35 62 63 64 65 66 67 36 68 37 69 37 70 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 6.0514 9.6279 3.5443 0 9.6279 9.6279 5.1279 10.6279 5.1279 5.1279 3.5443 11.1279 10.6279 12.1279 11.1279 12.6279 12.1279 11.1279 8.6279 8.1279 8.1279 7.1279 7.1279 6.6279 5.6279 5.6279 5.1279 5.6279 4.1279 2.5981 2.5981 5.6279 4.1279 1.732 1.732 0.866 0.866 10.5079 10.153 10.153 12.7105 12.0202 10.5453 11.2356 13.1029 13.1029 12.0202 12.7105 11.6648 11.4379 10.591 8.4379 8.4379 6.8179 6.8179 6.1028 6.1028 4.653 4.653 6.1028 6.1028 6.1648 5.9379 5.091 4.1279 3.5079 4.1279 1.732 1.732 0.3291 7.0514 0 5.7071 7.3779 7.5732 4.7071 6.7071 4.8411 5.7071 6.5732 10.0373 5.7684 4.8411 3.9751 4.8411 3.1091 3.9751 3.1091 6.5732 5.7071 6.5732 4.8411 6.5732 4.8411 5.7071 5.7071 7.4392 8.3052 9.1712 6.5732 7.0732 6.0732 10.9033 10.0373 7.5732 5.5732 7.0732 6.0732 4.8411 4.3736 3.5766 5.0532 5.4517 2.897 2.4985 3.5766 4.3736 2.4985 2.897 6.2632 7.1101 6.8832 7.1101 4.3042 7.1101 4.3042 7.0407 7.8377 8.7037 7.9067 8.7727 9.5698 10.5933 11.4402 11.2133 10.6573 10.0373 9.4173 8.1932 4.9532 5.7632 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 19 19 20 21 22 23 30 30 31 34 35 36 29 30 29 31 20 21 22 23 24 24 31 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 826 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB1006400000000000000000000000001600000003060C000000000005801F400001F04004000000C28C1DE0C33D1B308100AAC0325727470C3F0B9650A3849983D3864D88820B2E0DD91842108688702C8C9A71888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-<I>N</I>-[3-(dimethylamino)propyl]-<I>N</I>-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoranyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H33FN4O3S2.ClH/c1-29(2)16-7-17-31(26-28-23-15-12-20(27)18-24(23)35-26)25(32)19-10-13-22(14-11-19)36(33,34)30(3)21-8-5-4-6-9-21;/h10-15,18,21H,4-9,16-17H2,1-3H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RNKYYMRONVXRAY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 568.1744892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34ClFN4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 568.1744892 37 0 0 0 0 0 0 0 2 -1