53465413 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 16 9 9 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 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 3 4 4 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 5 6 7 16 11 11 17 18 9 10 13 20 46 11 31 32 12 33 34 12 35 36 14 15 37 17 38 39 18 40 41 19 23 42 43 44 45 22 24 21 47 48 25 26 27 28 29 49 30 50 27 51 28 52 53 54 30 55 56 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 56 9.7942 10.2942 11.2453 2 10.7942 8.7942 9.7942 4.5981 10.6032 8.9852 10.2942 9.2942 3.732 2.866 3.732 9.7942 2 2.866 8.9282 5.4641 6.3301 8.0622 10.6603 8.9282 6.3301 7.1962 7.1962 8.0622 10.6603 9.7942 10.9132 11.1696 8.4188 8.6752 9.359 8.6878 3.732 2.4675 3.2646 4.3426 3.9441 1.3894 1.788 3.2646 2.4675 4.5981 5.8626 5.0656 11.1972 8.3913 5.7932 7.1962 7.1962 8.5991 11.1972 9.7942 -0.2694 3.2694 2.5784 1.2306 -0.2694 -0.2694 0.7306 -0.2694 1.3184 1.3184 2.2694 2.2694 0.2306 -0.2694 1.2306 -1.2694 0.2306 1.7306 -1.7694 0.2306 -0.2694 -1.2694 -1.7694 -2.7694 -1.2694 0.2306 -1.7694 -0.2694 -2.7694 -3.2694 0.7814 1.5705 1.5705 0.7814 2.886 2.3983 -0.3894 -0.7444 -0.7444 1.1229 1.8132 0.3382 -0.352 2.2055 2.2055 -0.8894 0.7055 0.7055 -1.4594 -3.0794 -1.5794 0.8506 -2.3894 0.0406 -3.0794 -3.8894 8 8 8 8 8 8 8 8 8 8 8 8 16 16 19 21 21 22 22 23 24 25 26 29 19 23 24 25 26 27 28 29 30 27 28 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 656 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3180400000000000000000000000000160000000346080000000000000014000001F04104000000C28E1D816300182C00402800220420070C200102000000888980804880820228091118620086690008888079080C00EC0000000000400008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]tetrahydropyran-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-[2-[(3,3-difluoro-1-pyrrolidinyl)sulfonyl]phenyl]phenyl]methyl]-4-oxanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]oxan-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]oxan-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]methyl]oxan-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(3,3-difluoropyrrolidino)sulfonylphenyl]benzyl]-tetrahydropyran-4-yl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26F2N2O3S/c23-22(24)11-12-26(16-22)30(27,28)21-4-2-1-3-20(21)18-7-5-17(6-8-18)15-25-19-9-13-29-14-10-19/h1-8,19,25H,9-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWVCJYSDCBYYKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.16322019 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26F2N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCC1NCC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N4CCC(C4)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCC1NCC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N4CCC(C4)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.16322019 30 0 0 0 0 0 0 0 1 -1