5204584 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 8 8 8 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 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 5 6 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 24 24 24 25 25 26 26 27 27 28 28 29 31 32 32 32 33 33 34 35 35 36 36 36 37 2 3 9 11 23 24 25 32 29 33 23 30 12 14 26 30 59 13 15 19 38 39 17 20 21 22 16 40 18 23 18 41 42 43 44 45 46 47 48 27 49 28 50 30 36 51 29 31 31 35 34 52 34 53 37 54 33 55 56 57 58 60 37 61 63 64 65 62 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 24 4 30 36 51 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 4.5981 5.5981 3.5981 7.1962 13.2862 13.2862 6.3301 8.9282 4.5981 9.7942 4.5981 5.4641 3.732 3.732 5.4641 5.4641 3.732 4.5981 5.4641 2.866 2.866 3.732 6.3301 8.0622 12.3923 10.6603 2 2.866 12.3923 8.9282 11.5263 14.1923 14.1923 2 10.6603 8.0622 11.5263 5.6762 6.0747 6.001 3.1951 4.5981 6.0841 5.4641 4.8441 3.176 2.3291 2.556 2.866 4.269 8.0622 1.4631 2.866 11.5263 14.4014 14.8032 14.8032 14.4014 9.7942 1.4631 10.1233 11.5263 7.4422 8.0622 8.6822 0.5 0.5 0.5 -2 -2.5347 -0.4653 -3.5 -1 1.5 -2.5 -0.5 2 -1 2 -1 -2 -2 -2.5 3 -0.5 1.5 3 -2.5 -2.5 -2 -2 2 3.5 -1 -2 -2.5 -2.0208 -0.9792 3 -1 -3.5 -0.5 1.4174 2.1077 -0.69 -2.31 -3.12 3 3.62 3 0.0369 -0.19 -1.0369 0.88 3.31 -1.88 1.69 4.12 -3.12 -2.6045 -1.9147 -1.0853 -0.3955 -3.12 3.31 -0.69 0.12 -3.5 -4.12 -3.5 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 11 11 13 14 14 15 16 17 21 22 24 25 25 26 26 27 28 29 35 13 15 17 21 22 16 18 18 27 28 36 29 31 31 35 34 34 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 886 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000000000000003460C1000000000000915000001E04104000000C1CE1D80632CF82C00402880225D25872C208102522000888194EECC80F2632C4B59F87392AE6D419DAE987B8D8338E40400082000440008080010400088000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-methyl-2-oxo-ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methyl-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methyl-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[ethyl(phenyl)sulfamoyl]-4-methyl-benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-1-methyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N2O7S/c1-4-29(22-8-6-5-7-9-22)37(32,33)25-16-20(11-10-18(25)2)27(31)36-19(3)26(30)28-21-12-13-23-24(17-21)35-15-14-34-23/h5-13,16-17,19H,4,14-15H2,1-3H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZXPNTYGSCOCNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.16172241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OC(C)C(=O)NC3=CC4=C(C=C3)OCCO4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OC(C)C(=O)NC3=CC4=C(C=C3)OCCO4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.16172241 37 1 0 1 0 0 0 0 1 -1