57666952 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 1 1 1 2 5 6 7 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 27 28 28 28 3 4 25 28 16 8 8 13 14 16 26 29 11 12 15 30 13 31 32 14 33 34 35 36 37 38 17 18 19 20 39 21 40 22 23 24 41 24 42 26 43 27 44 29 26 27 45 46 47 48 2 2 1 1 2 1 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 4.5981 3.732 5.5981 3.5981 2 2.866 5.4641 2.866 11.5263 7.1962 6.3301 7.1962 5.4641 6.3301 8.0622 4.5981 8.9282 8.0622 4.5981 9.7942 8.9282 3.732 5.4641 9.7942 4.5981 3.732 5.4641 4.5981 10.6603 7.7331 5.9316 6.7287 7.8067 7.4082 4.8535 5.252 6.7287 5.9316 8.9282 7.5252 10.3312 8.9282 3.1951 6.001 6.001 5.2181 4.5981 3.9781 3.5 -1 3.5 3.5 2 3.5 -1 2.5 -4.5 -2 -2.5 -1 -2 -0.5 -2.5 -0.5 -2 -3.5 0.5 -2.5 -4 1 1 -3.5 2.5 2 2 4.5 -4 -1.69 -2.975 -2.975 -1.1077 -0.4174 -1.8923 -2.5826 -0.0251 -0.0251 -1.38 -3.81 -2.19 -4.62 0.69 0.69 2.31 4.5 5.12 4.5 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 18 19 19 20 21 22 23 25 25 17 18 20 21 22 23 24 24 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000000000000003C6080000000000000014000001E04040000000D08C1D804B2C18310400A990625525370E20000240A1028881D0864CA08A032A0959184210860860088C98F1C88C08ED000004000000100A000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-methylsulfonyl-3-nitro-benzoyl)-4-piperidyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(4-methylsulfonyl-3-nitrophenyl)-oxomethyl]-4-piperidinyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-methylsulfonyl-3-nitro-phenyl)carbonylpiperidin-4-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-mesyl-3-nitro-benzoyl)-4-piperidyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19N3O5S/c1-29(27,28)19-7-6-17(12-18(19)23(25)26)20(24)22-10-8-16(9-11-22)15-4-2-14(13-21)3-5-15/h2-7,12,16H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWKYEBQUTHVKJH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.10454189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.10454189 29 0 0 0 0 0 0 0 1 -1