24983202 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 16 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 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 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 23 25 25 26 27 27 28 28 29 30 31 31 31 2 3 8 15 22 24 21 24 30 10 11 26 30 52 12 32 33 13 34 35 14 36 37 14 38 39 40 41 16 17 18 42 19 43 20 44 20 45 21 22 46 47 24 25 27 26 48 28 29 49 29 50 51 31 53 54 55 2 2 1 1 1 1 2 2 2 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 2 1 1 1 2 2 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 6.3301 7.3301 5.3301 5.4641 7.1962 3.732 3.732 6.3301 2.866 7.1962 5.4641 7.1962 5.4641 6.3301 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 6.3301 5.4641 4.5981 4.5981 3.732 3.732 5.4641 4.5981 5.4641 2.866 2 7.4082 7.8067 4.8535 5.252 7.8067 7.4082 5.252 4.8535 6.7287 5.9316 7.7331 4.9272 7.7331 4.9272 5.252 4.8535 3.1951 6.001 4.5981 6.001 2.3291 1.69 1.4631 2.31 3.75 3.75 3.75 -1.75 -0.75 -1.75 -6.75 4.75 -5.25 5.25 5.25 6.25 6.25 6.75 2.75 2.25 2.25 1.25 1.25 0.75 -0.25 -0.75 -3.25 -2.25 -3.75 -4.75 -3.75 -5.25 -4.75 -6.25 -6.75 4.6674 5.3577 5.3577 4.6674 6.1423 6.8326 6.8326 6.1423 7.225 7.225 2.56 2.56 0.94 0.94 -0.1674 -0.8577 -3.44 -3.44 -5.87 -5.06 -4.94 -6.2131 -7.06 -7.2869 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 23 23 25 26 27 28 16 17 18 19 20 20 25 27 26 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 749 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000000000000003C6080000000000000014000001E04104000000C0CE1D80632C982C004028802A5D25872C20010250200088819486CC8082632C0B59D86310864D401C8E987BCC8A08E10000040000000002000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxo-2-[4-(1-piperidylsulfonyl)phenyl]ethyl] 3-acetamidobenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamidobenzoic acid [2-oxo-2-[4-(1-piperidinylsulfonyl)phenyl]ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-acetamidobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-acetamidobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxidanylidene-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-acetamidobenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamidobenzoic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O6S/c1-16(25)23-19-7-5-6-18(14-19)22(27)30-15-21(26)17-8-10-20(11-9-17)31(28,29)24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HLZGKZUXBWLWOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.13550766 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=CC(=C1)C(=O)OCC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=CC(=C1)C(=O)OCC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.13550766 31 0 0 0 0 0 0 0 1 -1