24686189 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 16 8 8 8 8 8 8 8 7 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 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 5 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 25 26 26 26 28 28 29 29 30 31 32 33 34 35 35 35 36 36 36 2 3 9 17 24 27 23 27 33 34 13 14 22 23 49 28 33 57 29 34 58 15 37 38 16 39 40 16 41 42 43 44 18 19 20 45 21 46 22 47 22 48 24 25 50 51 52 53 27 30 31 31 32 30 32 54 55 56 35 36 59 60 61 62 63 64 2 2 1 1 1 1 2 2 2 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 24 4 23 25 50 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 8.9282 9.9282 7.9282 7.1962 7.1962 8.0622 2.866 7.1962 8.9282 8.9282 3.732 5.4641 8.1192 9.7372 8.4282 9.4282 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 8.0622 8.0622 8.9282 6.3301 7.1962 4.5981 5.4641 6.3301 5.4641 4.5981 2.866 6.3301 2 6.3301 7.8092 7.5528 10.3036 10.0472 7.8218 8.493 9.3634 10.0347 7.5252 10.3312 7.5252 10.3312 9.4651 8.0622 9.2382 9.4651 8.6182 6.8671 5.4641 4.0611 3.732 4.9272 1.69 1.4631 2.31 6.9501 6.3301 5.7101 -4.4806 -4.4806 -4.4806 1.5194 -0.4806 3.0194 4.0194 5.5194 -5.4806 -0.4806 2.5194 5.5194 -6.0684 -6.0684 -7.0194 -7.0194 -3.4806 -2.9806 -2.9806 -1.9806 -1.9806 -1.4806 0.0194 1.0194 1.5194 3.0194 2.5194 3.0194 4.5194 4.0194 2.5194 4.0194 3.0194 6.0194 2.5194 7.0194 -5.5314 -6.3205 -6.3205 -5.5314 -7.1483 -7.636 -7.636 -7.1483 -3.2906 -3.2906 -1.6706 -1.6706 -0.1706 1.6394 0.9825 1.8294 2.0564 4.3294 1.8994 4.3294 1.8994 5.8294 3.0564 2.2094 1.9825 7.0194 7.6394 7.0194 8 8 8 8 8 8 3 8 8 8 8 8 8 17 17 18 19 20 21 24 26 26 28 28 29 29 18 19 20 21 22 22 25 30 31 31 32 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 897 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800400000000000000000000000000160000000306000000000000000014000001E04104000000C1CE1D80632C982C00402880225D25872C20010250200088819486CC80A2632C0F5DD87310864D401D8E987BCC8208E00040040040000000008008008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-diacetamidobenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamidobenzoic acid [1-oxo-1-[4-(1-pyrrolidinylsulfonyl)anilino]propan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3,5-diacetamidobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3,5-diacetamidobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-oxidanylidene-1-[(4-pyrrolidin-1-ylsulfonylphenyl)amino]propan-2-yl] 3,5-diacetamidobenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamidobenzoic acid [2-keto-1-methyl-2-(4-pyrrolidinosulfonylanilino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H28N4O7S/c1-15(35-24(32)18-12-20(25-16(2)29)14-21(13-18)26-17(3)30)23(31)27-19-6-8-22(9-7-19)36(33,34)28-10-4-5-11-28/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,25,29)(H,26,30)(H,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KGTRALCYFMTOFC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.16787042 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28N4O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2)OC(=O)C3=CC(=CC(=C3)NC(=O)C)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2)OC(=O)C3=CC(=CC(=C3)NC(=O)C)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.16787042 36 1 0 1 0 0 0 0 1 -1