4293405 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 35 16 8 8 8 8 8 7 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 2 2 2 2 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 25 25 25 19 3 4 9 11 12 24 25 24 12 15 32 10 26 27 12 28 29 13 14 17 30 18 31 16 20 21 24 19 33 19 34 22 35 23 36 23 37 38 39 40 41 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 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 7.1962 7.1962 8.1962 6.1962 7.1962 2.866 3.732 5.4641 7.1962 6.3301 7.1962 6.3301 6.3301 8.0622 5.4641 4.5981 6.3301 8.0622 7.1962 6.3301 4.5981 6.3301 5.4641 3.732 2 7.4082 7.8067 6.1181 5.7196 5.7932 8.5991 4.9272 5.7932 8.5991 6.8671 4.0611 6.8671 5.4641 2.31 1.4631 1.69 5 1 1 1 -2 -3.5 -2 -2 0 -0.5 2 -1.5 2.5 2.5 -3 -3.5 3.5 3.5 4 -3.5 -4.5 -4.5 -5 -3 -3 -0.5826 0.1077 0.0826 -0.6077 2.19 2.19 -1.69 3.81 3.81 -3.19 -4.81 -4.81 -5.62 -2.4631 -2.69 -3.5369 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 14 15 15 16 17 18 20 21 22 13 14 17 18 16 20 21 19 19 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800401000000000000000000000000000000000306000000000000000014000001E0450000001AC0885D802B2C982C0040A880225D25870C20000250A14088819006CE808263AE0B59984318866D401E8EBD798C8208E00010000000200000002000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[3-(4-bromophenyl)sulfonyl-1-oxopropyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-brosylpropanoylamino)benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NUBQOILMKZCPGN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.99326 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16BrNO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=CC=C1NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=CC=C1NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.99326 25 0 0 0 0 0 0 0 1 -1