68767534 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 60 61 62 63 64 65 16 15 9 9 8 8 8 8 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 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 2 2 3 4 5 8 9 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 27 27 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 6 7 11 13 8 9 10 28 28 28 17 64 65 14 39 17 19 46 29 30 15 17 36 16 37 38 22 23 19 20 40 41 42 43 21 44 45 27 47 48 25 49 26 50 25 26 28 51 52 31 32 53 54 55 56 57 58 33 59 34 60 35 61 35 62 63 2 2 1 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 14 11 15 17 36 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 60 61 62 63 64 65 10.6603 10.6603 11.6603 9.6602 8.9282 10.1603 11.1603 10.6603 11.6603 9.6602 9.7942 8.0622 11.5263 9.7942 10.6603 10.6603 8.9282 6.3301 7.1962 5.4641 4.5981 9.7942 11.5263 10.6603 9.7942 11.5263 3.732 10.6603 11.5263 12.3923 2.866 3.732 2 2.866 2 9.2573 10.8723 11.2708 9.2573 5.9316 6.7287 7.5947 6.7976 5.8626 5.0656 8.0622 4.1996 4.9966 9.2573 12.0632 9.2573 12.0632 10.9063 11.5263 12.1463 12.7023 12.9292 12.0823 2.866 4.269 1.4631 2.866 1.4631 11.1972 11.9703 -3.405 3.595 2.595 2.595 -0.405 -4.271 -2.539 4.595 3.595 3.595 -2.905 -1.905 -3.905 -1.905 -1.405 -0.405 -1.405 -1.905 -1.405 -1.405 -1.905 0.095 0.095 1.595 1.095 1.095 -1.405 2.595 -4.905 -3.405 -1.905 -0.405 -1.405 0.095 -0.405 -2.215 -1.9876 -1.2973 -3.215 -2.38 -2.38 -0.9301 -0.9301 -0.9301 -0.9301 -2.525 -2.38 -2.38 -0.215 -0.215 1.405 1.405 -4.905 -5.525 -4.905 -3.9419 -3.095 -2.8681 -2.525 -0.095 -1.715 0.715 -0.095 4.905 4.1319 3 8 8 8 8 8 8 8 8 8 8 8 8 14 16 16 22 23 24 24 27 27 31 32 33 34 15 22 23 25 26 25 26 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3982400000000000000000000000000000000000306000000000000000014000001F08104820000C28C19814320082C000108842215210B00200002000000888818800880860328091119420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-(dimethylsulfamoylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-(dimethylsulfamoylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-(dimethylsulfamoylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-(dimethylsulfamoylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-(dimethylsulfamoylamino)-3-oxidanylidene-3-(4-phenylbutylamino)propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-(dimethylsulfamoylamino)-3-keto-3-(4-phenylbutylamino)propyl]phenyl]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30F2N3O6PS/c1-27(2)35(32,33)26-20(21(28)25-15-7-6-10-17-8-4-3-5-9-17)16-18-11-13-19(14-12-18)22(23,24)34(29,30)31/h3-5,8-9,11-14,20,26H,6-7,10,15-16H2,1-2H3,(H,25,28)(H2,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VYVCXDHTVYZPPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.15610018 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30F2N3O6PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)S(=O)(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NCCCCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)S(=O)(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NCCCCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.15610018 35 1 0 1 0 0 0 0 1 -1