56673522 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 16 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 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 2 3 5 24 9 10 13 17 47 7 8 9 28 8 10 29 11 12 30 31 32 33 34 35 36 14 15 16 37 38 17 39 18 40 19 41 42 20 20 43 21 44 45 46 22 23 25 48 26 49 50 51 52 27 53 27 54 55 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 9 8 28 2 1 7 6 8 10 29 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 9.4054 8.5394 10.2714 6.5 8.9054 8.0388 8.0388 8.9054 7.0878 7.0878 9.4054 9.4054 5.5 8.9054 10.4054 5 9.4054 10.9054 4 10.4054 3.5 4 2.5 9.9054 3.5 2 2.5 8.3845 8.3845 6.5508 7.34 7.34 6.5508 9.9423 9.7154 8.8684 4.9174 5.6077 8.2854 10.7154 5.5826 4.8923 11.5254 3.4174 4.1077 10.7154 8.2854 4.62 2.19 9.3684 10.2154 10.4423 3.81 1.38 2.19 -3.4641 -3.9641 -2.9641 0.866 -2.5981 0.366 1.366 0.866 0.057 1.675 1.732 -0 0.866 -0.866 -0 1.732 -1.732 -0.866 1.732 -1.732 2.5981 3.4641 2.5981 -4.3301 4.3301 3.4641 4.3301 -0.4105 2.1426 -0.253 -0.5094 2.2414 1.985 1.422 2.269 2.042 0.654 0.2554 -0.866 0.5369 1.9441 2.3426 -0.866 1.52 1.1215 -2.269 -2.5981 3.4641 2.0611 -4.6401 -4.8671 -4.0201 4.8671 3.4641 4.8671 5 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 12 12 14 15 17 18 21 21 22 23 25 26 28 29 14 15 17 18 20 20 22 23 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B30004000000000000000000018000001600000003C6080000000000000014000001C04104000000F08C11804B2C08340000280022442407082000020020008880008648808202280919184200060900088C8071080C00F80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-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-methyl-3-(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-methyl-3-(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-methyl-3-(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-methyl-3-(3-phenylpropyl)-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-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N2O2S/c1-22(18-11-6-12-19(14-18)23-27(2,25)26)20-15-24(16-21(20)22)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,20-21,23H,7,10,13,15-16H2,1-2H3/t20-,21+,22? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 INWIOXGUKUPWQZ-CBQGHPETSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.18714931 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H28N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2C1CN(C2)CCCC3=CC=CC=C3)C4=CC(=CC=C4)NS(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@H]2[C@@H]1CN(C2)CCCC3=CC=CC=C3)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 57.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.18714931 27 2 2 0 0 0 0 0 1 -1