60183721 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 16 9 9 8 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 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 3 4 4 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 27 28 28 30 30 30 5 6 9 23 19 21 11 15 29 30 10 12 16 17 44 11 13 31 12 32 33 34 14 35 36 15 37 38 17 39 18 40 41 42 43 19 20 22 21 45 24 24 46 25 26 47 27 48 28 49 29 50 29 51 52 53 54 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 10 8 11 13 31 1 1 11 4 10 12 32 1 1 15 4 14 17 39 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 6.3301 12.8958 15.7184 9.7942 5.8301 6.8301 2.866 11.6685 7.1962 10.6603 10.6603 11.6685 9.7942 8.9282 8.9282 12.3742 8.0622 13.3406 13.6014 14.0463 15.0127 14.5679 5.4641 15.2736 4.5981 5.4641 3.732 4.5981 3.732 2 10.8786 10.8786 11.6668 12.2885 10.1928 9.3957 8.7162 8.3176 8.9282 12.6351 11.8656 7.6636 8.4607 7.1962 13.8846 14.7296 15.8728 4.5981 6.001 3.1951 4.5981 2.31 1.4631 1.69 -0.5581 -0.2762 2.5581 -0.5581 0.3079 -1.4241 -2.5581 0.9461 -0.0581 0.9419 -0.0581 -0.0622 1.4419 0.9419 -0.0581 1.6546 -0.5581 1.3978 0.4324 2.1064 1.8495 0.1756 -1.0581 0.8841 -0.5581 -2.0581 -1.0581 -2.5581 -2.0581 -2.0581 1.7634 -0.8796 -0.6822 -0.0631 1.9169 1.9169 1.5245 0.8343 -0.6781 2.2171 2.0092 -1.033 -1.033 0.5619 2.7049 -0.423 0.7249 0.0619 -2.3681 -0.7481 -3.1781 -1.5211 -1.7481 -2.595 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 15 18 18 19 20 21 22 23 23 25 26 27 28 31 32 17 19 20 22 21 24 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980400000000000000000000000580000000000346080000000160000014000001F04104000000C3CE1D80E320783400402800220420070C208102020000888980E0C880E262284B11B87302864D01198A807B0C0000E00800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1R,3S,6R)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1R,3S,6R)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[(1<I>R</I>,3<I>S</I>,6<I>R</I>)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1R,3S,6R)-7-[(2,5-difluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxybenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1R,3S,6R)-7-[[2,5-bis(fluoranyl)phenyl]methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1R,3S,6R)-7-(2,5-difluorobenzyl)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-4-methoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24F2N2O4S/c1-28-16-3-6-18(7-4-16)30(26,27)24-11-17-5-9-20-21(29-17)13-25(20)12-14-10-15(22)2-8-19(14)23/h2-4,6-8,10,17,20-21,24H,5,9,11-13H2,1H3/t17-,20+,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SGCPTVLTSUUGJN-IOMROCGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.14248475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24F2N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC3C(O2)CN3CC4=C(C=CC(=C4)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@H](O2)CN3CC4=C(C=CC(=C4)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.14248475 30 3 3 0 0 0 0 0 1 -1