52795710 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 16 16 8 8 8 8 8 7 7 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 2 2 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 25 27 28 29 30 31 31 3 4 8 18 18 23 27 31 29 31 26 10 11 16 26 50 12 32 33 13 34 35 14 36 37 14 38 39 40 41 16 17 19 20 42 43 21 22 24 44 45 46 47 48 49 27 51 30 52 25 28 28 53 26 54 55 29 56 30 57 58 59 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 3.808 5.1929 2.8944 4.7215 13.1718 13.1718 7.0295 3.4013 7.8955 3.989 2.4067 3.5823 2 2.5878 9.6275 8.7615 10.4936 4.2147 9.1275 10.1275 11.3596 10.4936 5.2974 3.7147 6.1634 7.0295 12.2256 4.3839 12.2256 11.3596 13.7554 4.4197 4.503 1.8052 2.45 4.1839 3.5391 1.5693 1.486 2.7587 2.0305 9.16 8.363 8.5906 8.8175 9.6645 10.6645 10.4375 9.5906 7.8955 11.3596 9.9566 3.0981 5.7649 6.562 4.255 11.3596 14.2163 14.2163 0.9377 -0.1838 0.5309 1.3444 -1.8736 -3.483 -0.1783 1.8512 -1.6783 2.6602 1.9558 3.5738 2.8693 3.6783 -1.6783 -1.1783 -2.1783 0.0241 -2.5443 -0.8123 -1.6783 -3.1783 -1.1783 -0.8419 -1.6783 -1.1783 -2.1783 -1.585 -3.1783 -3.6783 -2.6783 2.2142 3.0069 1.8058 1.3373 3.7238 4.1923 3.3153 2.5226 4.2743 3.9501 -0.7034 -0.7034 -2.2343 -3.0813 -2.8543 -1.1223 -0.2753 -0.5023 -2.2983 -1.0583 -3.4883 -0.9067 -2.1533 -2.1533 -2.1915 -4.2983 -3.093 -2.2636 8 8 8 8 8 8 8 8 8 8 8 2 2 17 17 18 21 22 23 24 27 29 18 23 21 22 24 27 30 28 28 29 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000003C400000000000004801C000001E04104000000E04C1D807320F82C0040A8C02215210704309902028104888990E88881D2632A4B51BA4302224D611AEA80798D8F20FA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-2-[5-(1-piperidylsulfonyl)-2-thienyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-[5-(1-piperidinylsulfonyl)-2-thiophenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-2-(5-piperidinosulfonyl-2-thienyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O5S2/c1-22(2,16-6-8-18-19(12-16)29-15-28-18)14-23-20(25)13-17-7-9-21(30-17)31(26,27)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13-15H2,1-2H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRMUXTMRJLFMTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.14396435 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CNC(=O)CC1=CC=C(S1)S(=O)(=O)N2CCCCC2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CNC(=O)CC1=CC=C(S1)S(=O)(=O)N2CCCCC2)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.14396435 31 0 0 0 0 0 0 0 1 -1