57401866 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 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 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 2 2 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 3 4 6 26 18 50 10 11 14 19 51 8 9 12 13 9 10 30 11 31 32 33 34 35 15 36 37 16 17 18 38 39 40 41 42 19 43 20 44 21 45 22 22 46 23 47 48 49 24 25 27 52 28 53 54 55 56 29 57 29 58 59 2 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 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 7 9 10 30 1 1 9 7 11 8 31 2 1 18 2 14 21 45 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 47 48 49 50 51 52 53 54 55 56 57 58 59 9.4054 5.5 8.5394 10.2714 6.5 8.9054 8.9054 8.0388 8.0388 7.0878 7.0878 9.4054 9.4054 5.5 10.4054 8.9054 10.4054 5 9.4054 10.9054 4 10.4054 3.5 2.5 4 9.9054 2 3.5 2.5 8.3845 8.3845 6.5508 7.34 7.34 6.5508 9.513 8.8228 4.9174 5.6077 10.4054 11.0254 10.4054 8.2854 10.7154 4.69 11.5254 3.4174 4.1077 10.7154 5.19 8.2854 2.19 4.62 9.3684 10.2154 10.4423 1.38 3.81 2.19 -3.4641 2.5981 -3.9641 -2.9641 0.866 -2.5981 0.866 0.366 1.366 0.057 1.675 1.732 -0 0.866 1.732 -0.866 -0 1.732 -1.732 -0.866 1.732 -1.732 2.5981 2.5981 3.4641 -4.3301 3.4641 4.3301 4.3301 -0.4105 2.1426 -0.253 -0.5094 2.2414 1.985 2.3426 1.9441 0.654 0.2554 1.112 1.732 2.3521 -0.866 0.5369 2.269 -0.866 1.52 1.1215 -2.269 3.135 -2.5981 2.0611 3.4641 -4.6401 -4.8671 -4.0201 3.4641 4.8671 4.8671 5 5 8 8 8 8 3 8 8 8 8 8 8 8 8 8 9 13 13 16 17 18 19 20 23 23 24 25 27 28 30 31 16 17 19 20 2 22 22 24 25 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 644 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000018000001600000003C6080000000000000014000001E04104800000F1CE19806B2C0834002028002244240708200002002000888000864880A302280919184600064D00198C80790C0E00F80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenyl-propyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[(1<I>R</I>,5<I>S</I>)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-(2-oxidanyl-3-phenyl-propyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenyl-propyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,27)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,12,14-16H2,1-2H3/t20?,21-,22+,23? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZSRFWYCYTFVYTH-XXXUMOOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.19771400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(C2C1CN(C2)CC(CC3=CC=CC=C3)O)C4=CC(=CC=C4)NS(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1([C@H]2[C@@H]1CN(C2)CC(CC3=CC=CC=C3)O)C4=CC(=CC=C4)NS(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.19771400 29 3 2 1 0 0 0 0 1 -1