44825310 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 16 8 8 8 8 8 7 7 7 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 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 20 21 22 22 23 23 25 25 26 26 27 2 3 7 14 24 28 47 28 10 11 12 13 15 19 24 44 12 29 30 13 31 32 33 34 35 36 17 18 22 23 17 19 20 37 21 38 21 24 39 40 41 25 42 26 43 27 45 27 46 28 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 9.4651 8.9651 9.9651 14.593 2.5369 3.403 8.5991 6.8671 13.0094 8.5991 7.7331 7.7331 6.8671 10.3312 6.001 12.0632 11.1972 10.3312 12.0632 13.0094 11.1972 5.135 6.001 13.593 4.269 5.135 4.269 3.403 9.2097 8.8112 7.3346 8.1316 8.1316 7.3346 6.2565 6.655 11.1972 9.7942 13.5468 12.7584 11.1972 5.135 6.538 13.202 3.732 5.135 2 -1.053 -1.919 -0.1869 -2.053 1.947 3.447 -0.553 0.447 -2.8577 0.447 -1.053 0.947 -0.553 -1.553 0.947 -1.553 -1.053 -2.553 -2.553 -1.2482 -3.053 0.447 1.947 -2.053 0.947 2.447 1.947 2.447 0.3394 1.0296 -1.5279 -1.5279 1.422 1.422 -0.4453 -1.1356 -0.433 -2.863 -0.939 -0.6813 -3.673 -0.173 2.257 -3.447 0.637 3.067 2.257 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 16 18 19 22 23 25 26 17 18 22 23 17 19 21 21 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 706 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001600000003C6080000000000058014000001E04104800000C08C1D80430C983C00202880225D25870C20010250200088819086CC8086632C0959194710864D401C8D9879CD9A39E08040080000200001008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-oxoindolin-5-yl)sulfonylpiperazin-1-yl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(2-oxidanylidene-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-ketoindolin-5-yl)sulfonylpiperazino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N3O5S/c23-18-12-14-11-16(5-6-17(14)20-18)28(26,27)22-9-7-21(8-10-22)15-3-1-13(2-4-15)19(24)25/h1-6,11H,7-10,12H2,(H,20,23)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRZVUWFRIGMPJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.10454189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.10454189 28 0 0 0 0 0 0 0 1 -1