70679964 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 66 67 68 69 16 16 9 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 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 2 2 2 2 3 6 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 34 35 35 36 36 37 37 38 38 39 40 40 40 41 41 41 4 5 9 19 7 8 11 26 33 17 13 15 12 17 18 14 47 13 14 42 43 44 45 46 16 20 17 21 22 23 27 28 24 48 25 49 29 50 30 51 25 52 53 35 36 31 54 32 55 33 56 33 57 34 58 34 59 40 37 60 38 61 39 62 39 63 41 64 65 66 67 68 69 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 12 10 13 14 42 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 66 67 68 69 10.1313 6 6.4399 9.1564 11.1063 10.1313 6 6 9.9088 8.9339 7 8.5 8.9339 7.5 10.6906 10.6906 9.9088 8.3104 10.3539 11.5846 11.5846 8.6757 7.3216 12.4907 12.4907 5 11.3094 9.6208 8.0523 6.6981 11.5319 9.8433 7.0634 10.7989 4.5 4.5 3.5 3.5 3 11.0214 2 8.1701 8.9339 8.3294 6.9174 7.6077 7.31 11.5774 11.5774 9.2888 7.095 13.0264 13.0264 11.7639 9.0284 8.2788 6.085 12.1244 9.3888 4.81 4.81 3.19 3.19 11.6259 11.1594 10.417 2 1.38 2 1.1135 -0.1189 -5.0132 1.336 0.891 -3.0833 0.8811 -1.1189 0.1386 -1.8859 -0.1189 -0.9849 -0.0839 -0.9849 -0.4849 -1.4849 -2.1084 -2.6677 2.0884 0.0497 -2.0196 -3.5986 -2.5187 -0.4641 -1.5057 -0.1189 2.3832 2.7686 -4.3804 -3.3005 3.3581 3.7435 -4.2314 4.0383 -0.9849 0.7471 -0.9849 0.7471 -0.1189 5.0132 -0.1189 -1.5099 0.5361 0.054 -1.197 -1.5955 0.418 0.6697 -2.6395 -3.691 -1.9415 -0.152 -1.8178 1.9615 2.5859 -4.9576 -3.2081 3.5409 4.1652 -1.5218 1.2841 -1.5218 1.2841 4.8752 5.6177 5.1512 0.5011 -0.1189 -0.7389 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 15 15 16 18 18 19 19 20 21 22 23 24 26 26 27 28 29 30 31 32 35 36 37 38 14 16 20 21 22 23 27 28 24 25 29 30 25 35 36 31 32 33 33 34 34 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 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 00000371E07B39006000000000000000000000000000000000003060C1800580000000015400001F04104000000C28C1D80C32C183400002880225525070C200102502000888990864C808603AC0D591942188609600C8C9C71888008E10000000000200002000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-fluorophenyl)-5-oxo-1-(p-tolylsulfonyl)-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxidanylidene-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-fluorophenyl)-5-keto-1-tosyl-2,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-4-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H28FN3O5S2/c1-21-7-15-26(16-8-21)40(36,37)32-19-25-20-33(41(38,39)27-17-9-22(2)10-18-27)29-6-4-3-5-28(29)30(35)34(25)24-13-11-23(31)12-14-24/h3-18,25,32H,19-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CULAJOZKMUNLHE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.14544151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H28FN3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NCC2CN(C3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=C(C=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NCC2CN(C3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=C(C=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.14544151 41 1 0 1 0 0 0 0 1 -1