44015473 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 16 8 8 8 7 7 7 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 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 2 3 5 14 15 8 11 15 20 39 23 25 9 13 26 10 27 28 12 29 30 12 31 32 33 34 15 35 36 16 17 18 37 19 38 21 40 21 41 22 23 42 24 43 44 25 45 46 2 2 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 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 8 5 9 13 26 3 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 8.0622 9.0622 7.0622 5.4641 8.0622 4.5981 2 7.1962 7.1962 8.0622 8.9282 8.9282 6.3301 8.0622 5.4641 8.9282 7.1962 8.9282 7.1962 3.732 8.0622 3.732 2.866 2.866 2 7.1962 6.9841 6.5856 8.4607 7.6636 9.1403 9.5388 9.5388 9.1403 5.9316 6.7287 9.4651 6.6592 4.5981 9.4651 6.6592 8.0622 4.269 2.866 2.866 1.4631 -0 -0 -0 2.5 1 1 1.5 1.5 2.5 3 1.5 2.5 1 -1 1.5 -1.5 -1.5 -2.5 -2.5 1.5 -3 2.5 1 3 2.5 0.88 3.0826 2.3923 3.475 3.475 0.9174 1.6077 2.3923 3.0826 0.5251 0.5251 -1.19 -1.19 0.38 -2.81 -2.81 -3.62 2.81 0.38 3.62 2.81 8 8 3 8 8 8 8 8 8 8 8 8 8 7 7 8 14 14 16 17 18 19 20 20 22 24 23 25 13 16 17 18 19 21 21 22 23 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C588000000000000001C000001E04104000000828C1D2043CC192C81002A80035775470C2803031122008D8393874980860FAC0D191942008609400C8C8071888008000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(benzenesulfonyl)-2-piperidyl]-N-(3-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(benzenesulfonyl)-2-piperidinyl]-N-(3-pyridinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(benzenesulfonyl)piperidin-2-yl]-<I>N</I>-pyridin-3-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(benzenesulfonyl)piperidin-2-yl]-N-pyridin-3-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(phenylsulfonyl)piperidin-2-yl]-N-pyridin-3-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-besyl-2-piperidyl)-N-(3-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O3S/c22-18(20-15-7-6-11-19-14-15)13-16-8-4-5-12-21(16)25(23,24)17-9-2-1-3-10-17/h1-3,6-7,9-11,14,16H,4-5,8,12-13H2,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OCQIXWRGGMZKNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)CC(=O)NC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)CC(=O)NC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13036271 25 1 0 1 0 0 0 0 1 -1