24686863 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 17 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 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 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 23 3 4 10 17 16 18 24 26 27 24 30 33 12 13 14 15 16 14 35 36 15 37 38 39 40 41 42 18 19 20 43 44 21 45 22 46 23 47 23 48 25 26 49 50 51 52 28 29 31 53 32 54 31 32 55 56 34 57 58 59 60 61 1 2 2 1 1 2 1 1 1 1 2 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 2 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 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 3 3 2 4 2.134 3.866 5.5981 5.5981 9.0622 3 3 2.134 3.866 2.134 3.866 3 3 3.866 3.866 2.134 3.866 2.134 3 4.732 4.732 5.5981 6.4641 6.4641 7.3301 8.1962 7.3301 8.1962 9.0622 9.9282 1.5234 1.9219 4.0781 4.4766 1.9219 1.5234 4.4766 4.0781 4.0781 4.4766 4.403 1.597 4.403 1.597 4.52 4.1215 5.8101 6.2087 5.9272 7.3301 7.3301 8.7331 8.8501 8.4516 10.2382 10.4651 9.6182 -8 -4 -4 -4 0.5 1.5 4.5 1.5 6.5 -3 -1 -2.5 -2.5 -1.5 -1.5 -0 -5 0.5 -5.5 -5.5 -6.5 -6.5 -7 2 3 3.5 5 6 4.5 6 6.5 5 7.5 8 -2.3923 -3.0826 -3.0826 -2.3923 -0.9174 -1.6077 -1.6077 -0.9174 -0.0826 0.6077 -5.19 -5.19 -6.81 -6.81 3.5826 2.8923 2.9174 3.6077 6.31 3.88 7.12 4.69 8.0826 7.3923 7.4631 8.31 8.5369 8 8 8 8 8 8 8 8 8 8 8 8 17 17 19 20 21 22 27 27 28 29 30 30 19 20 21 22 23 23 28 29 31 32 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004400000000000000000000000000000000003C6080000000000000014000001E06004000000806E1D026320F83000402880021D218724208102025000888194E0A880E662685331E933820A5E61198A807C040000001020000000000000204000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 3-(4-ethoxyphenoxy)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-ethoxyphenoxy)propanoic acid [2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 3-(4-ethoxyphenoxy)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-ethoxyphenoxy)propionic acid [2-[4-(4-chlorophenyl)sulfonylpiperazino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27ClN2O7S/c1-2-31-19-5-7-20(8-6-19)32-16-11-23(28)33-17-22(27)25-12-14-26(15-13-25)34(29,30)21-9-3-18(24)4-10-21/h3-10H,2,11-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LGWBYGSBDPFLKJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.1227501 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27ClN2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)OCCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)OCCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.1227501 34 0 0 0 0 0 0 0 1 -1