60159993 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 16 16 8 8 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 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 2 2 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 34 34 34 36 36 36 3 4 8 11 33 34 32 33 35 36 35 26 60 10 32 33 12 13 14 17 15 18 20 21 37 22 23 38 17 18 19 39 40 24 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 27 28 29 61 30 62 31 63 31 64 32 35 65 66 67 68 69 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 2 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 1 1 1 1 2 1 1 1 2 1 2 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 4.5981 10.6394 5.5981 3.5981 8.9757 12.8095 12.6284 4.5981 8.1667 9.1448 4.5981 3.732 5.4641 2.866 6.3301 4.5981 3.732 5.4641 4.5981 2 2.866 7.1962 6.3301 3.732 5.4641 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 8.0622 9.6448 11.2272 12.2217 13.804 2.866 6.8671 3.1951 6.001 4.5981 1.69 1.4631 2.31 3.486 2.866 2.246 6.8862 7.7331 7.5062 6.9501 6.3301 5.7101 3.422 3.1951 4.042 5.1541 6.001 5.7741 4.0611 6.3301 4.9272 7.7331 6.3301 11.3981 10.6699 13.7392 14.4206 13.8688 -0.1227 3.1092 -0.1227 -0.1227 2.4706 4.6227 2.9001 0.8773 3.8718 4.0797 -1.1227 -1.6227 -1.6227 -1.1227 -1.1227 -3.1227 -2.6227 -2.6227 -4.1227 -1.6227 -0.1227 -1.6227 -0.1227 -4.6227 -4.6227 1.3773 0.8773 2.3773 1.3773 2.8773 2.3773 2.8773 3.2137 3.9182 3.8137 4.5182 -1.7427 -0.8127 -2.9327 -2.9327 -4.7427 -1.0858 -1.9327 -2.1596 -0.1227 0.4973 -0.1227 -2.1596 -1.9327 -1.0858 -0.1227 0.4973 -0.1227 -4.0858 -4.9327 -5.1596 -5.1596 -4.9327 -4.0858 1.1873 0.2573 2.6873 1.0673 3.4973 4.5142 4.19 3.9016 4.4534 5.1348 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 9 10 11 11 12 13 16 16 26 26 27 28 29 30 32 33 10 32 33 12 13 17 18 17 18 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 791 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B380060000000000000000000000000016000000030600000000000000001D000001E04184000000D0885DA02B2C98040044AAA0225F25870D200106C02101A8831206CD80826B280B59988310064D80108E98798D9E19E98000200000400003000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[4-[(2,4,6-triisopropylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]thio]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[4-[(2,4,6-triisopropylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]thio]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33N3O5S2/c1-15(2)19-12-21(16(3)4)24(22(13-19)17(5)6)36(31,32)29-20-10-8-18(9-11-20)25-27-28-26(34-25)35-14-23(30)33-7/h8-13,15-17,29H,14H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PRMHRFLARIAWNI-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 2021.05.07 531.18616351 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC2=CC=C(C=C2)C3=NN=C(O3)SCC(=O)OC)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC2=CC=C(C=C2)C3=NN=C(O3)SCC(=O)OC)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.18616351 36 0 0 0 0 0 0 0 1 -1