53465638 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 26 26 2 3 4 11 7 8 11 23 15 17 41 9 27 28 10 29 30 10 31 32 33 34 12 13 16 19 20 15 25 26 35 36 37 24 38 18 39 40 21 22 21 42 22 43 44 45 24 46 47 48 49 50 51 52 53 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 9.7942 10.7942 8.7942 9.7942 10.6603 4.5981 8.9852 10.6032 9.2942 10.2942 9.7942 8.9282 8.0622 2.866 3.732 8.9282 5.4641 6.3301 8.0622 7.1962 7.1962 6.3301 10.6603 9.7942 2 2.866 8.6752 8.4188 11.1696 10.9132 8.6878 9.359 10.2294 10.9007 2.866 3.3335 4.1306 8.3913 5.0656 5.8626 4.5981 8.5991 7.1962 7.1962 5.7932 11.1972 9.7942 1.69 1.4631 2.31 3.486 2.866 2.246 -0.2306 -0.2306 -0.2306 -1.2306 1.2694 -0.2306 -1.8184 -1.8184 -2.7694 -2.7694 0.7694 1.2694 0.7694 -0.2306 -0.7306 2.2694 -0.7306 -0.2306 -0.2306 1.2694 -0.7306 0.7694 2.2694 2.7694 -0.7306 0.7694 -1.2814 -2.0705 -2.0705 -1.2814 -2.8983 -3.386 -3.386 -2.8983 -0.8506 -1.2055 -1.2055 2.5794 -1.2055 -1.2055 0.3894 -0.5406 1.8894 -1.3506 1.0794 2.5794 3.3894 -0.1936 -1.0406 -1.2675 0.7694 1.3894 0.7694 8 8 8 8 8 8 8 8 8 8 8 8 5 5 11 12 13 13 16 18 18 19 20 23 11 23 12 16 19 20 24 21 22 21 22 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001C04104000000D00C15A043E8192C81002A00230674470CAD03031022008D8B03864980820E2C09191842008609000C8C8071080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridyl)phenyl]methyl]propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[[4-[2-(1-pyrrolidinylsulfonyl)-3-pyridinyl]phenyl]methyl]-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-<I>N</I>-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isobutyl-[4-(2-pyrrolidinosulfonyl-3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H27N3O2S/c1-16(2)14-21-15-17-7-9-18(10-8-17)19-6-5-11-22-20(19)26(24,25)23-12-3-4-13-23/h5-11,16,21H,3-4,12-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LUPPEWDWAJWQLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.18239829 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H27N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.18239829 26 0 0 0 0 0 0 0 1 -1