6918553 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 35 35 16 9 8 8 8 7 7 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 1 1 2 3 3 3 3 4 5 5 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 22 23 24 24 25 26 27 23 26 6 7 10 18 25 17 22 11 12 15 13 14 36 21 40 13 28 29 14 30 31 32 33 34 35 16 17 18 37 19 20 20 38 39 23 24 41 42 43 25 26 44 27 27 45 1 1 2 2 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 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 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 6.001 9.4651 6.001 7.7331 6.001 7.001 5.001 4.269 2.5369 6.001 3.403 4.269 2.5369 3.403 5.135 5.135 6.001 6.001 6.8671 6.8671 6.8671 6.8671 6.8671 7.7331 7.7331 8.5991 8.5991 3.8015 3.0044 4.481 4.8796 2.3249 1.9264 3.0044 3.8015 2 4.5981 7.404 7.404 5.4641 6.5571 7.404 7.1771 7.7331 9.136 3.25 1.25 0.25 4.25 -3.75 0.25 0.25 -2.75 -3.75 1.25 -2.25 -3.75 -2.75 -4.25 -2.25 -1.25 -2.75 -0.75 -2.25 -1.25 1.75 -4.25 2.75 1.25 3.25 1.75 2.75 -1.775 -1.775 -4.3326 -3.6423 -2.1674 -2.8577 -4.725 -4.725 -4.06 -0.94 -2.56 -0.94 1.56 -4.7869 -4.56 -3.7131 0.63 3.06 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 21 21 23 24 25 26 16 17 18 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31004018000000000000000000000000000000003C6080000000000000014000001F0450400001A80CC1D00E32C783C00402800024424070C208102122040888980F6CA80E6622C4B19B95302C64D011D8EA179040000000800400210010080100080042002010000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dibromo-3-fluoro-phenyl)-4-methoxy-3-piperazin-1-yl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2,5-bis(bromanyl)-3-fluoranyl-phenyl]-4-methoxy-3-piperazin-1-yl-benzenesulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,5-dibromo-3-fluoro-phenyl)-4-methoxy-3-piperazino-benzenesulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLWHAZZXRHTFJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.93992 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18Br2FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.94197 27 0 0 0 0 0 0 0 1 -1