24892608 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 72 73 74 75 76 77 17 16 16 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 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 1 1 1 1 1 2 2 2 2 3 3 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 29 29 30 31 31 32 32 33 33 34 34 34 35 35 35 36 37 37 37 38 38 38 77 4 5 7 18 28 30 24 11 17 24 25 28 27 34 35 28 29 12 13 39 14 40 41 15 42 43 16 44 45 16 46 47 48 49 50 51 52 19 20 21 53 22 54 23 55 23 56 24 26 57 58 27 59 60 61 62 30 31 33 32 37 36 38 36 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1 2 2 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 72 73 74 75 76 77 6.3199 10.1648 4.0812 10.1648 10.1648 5.6648 11.1648 5.6648 5.6648 4.0812 11.6648 11.1648 12.6648 11.6648 13.1648 12.6648 11.6648 9.1648 8.6648 8.6648 7.6648 7.6648 7.1648 6.1648 6.1648 5.6648 6.1648 4.6648 3.135 3.135 2.269 1.403 2.269 6.1648 4.6648 1.403 2.269 0.5369 11.0448 10.6899 10.6899 13.2474 12.5572 11.0822 11.7725 13.6398 13.6398 12.5572 13.2474 12.2018 11.9748 11.1279 8.9748 8.9748 7.3548 7.3548 6.6398 6.6398 5.1899 5.1899 6.6398 6.6398 2.269 6.7018 6.4748 5.6279 4.6648 4.0448 4.6648 0.866 2.889 2.269 1.649 0.8469 0 0.2269 7.3199 0 5.7072 5.7685 4.7072 6.7072 4.8412 5.7072 6.5732 10.0373 7.3779 4.8412 3.9751 4.8412 3.1091 3.9751 3.1091 6.5732 5.7072 4.8412 6.5732 4.8412 6.5732 5.7072 5.7072 7.4392 8.3052 9.1713 6.5732 7.0732 6.0732 7.5732 7.0732 5.5732 10.9033 10.0373 6.0732 8.5732 7.5732 4.8412 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 4.3042 7.1101 4.3042 7.1101 7.0407 7.8378 8.7038 7.9067 8.7728 9.5698 4.9532 10.5933 11.4403 11.2133 10.6573 10.0373 9.4173 5.7632 8.5732 9.1932 8.5732 8.1101 7.8832 7.0363 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 18 18 19 20 21 22 29 29 30 31 32 33 28 30 28 29 19 20 21 22 23 23 30 31 33 32 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371F07BB0006400000000000000000000000001600000003060C000000000005801F400001E04004000000C28C1DE0433D1B308100AAC0325727470C3F0B965083849983D2844D88820B2E0DD91842108688702C8C9A71888808E900000C0001201002000018000240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-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-(4,5-dimethyl-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>-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H38N4O3S2.ClH/c1-20-12-17-25-26(21(20)2)29-28(36-25)32(19-9-18-30(3)4)27(33)22-13-15-24(16-14-22)37(34,35)31(5)23-10-7-6-8-11-23;/h12-17,23H,6-11,18-19H2,1-5H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWMFJHZTXUWRNN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.2152112 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H39ClN4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 579.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4)C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4)C.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 2021.10.14 578.2152112 38 0 0 0 0 0 0 0 2 -1