1402397 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 35 16 9 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 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 2 2 2 2 3 4 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 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 34 35 35 36 6 7 10 29 22 18 20 11 12 15 13 14 16 17 45 13 37 38 14 39 40 41 42 43 44 17 18 22 23 20 19 21 24 21 25 26 27 46 28 47 30 48 31 49 31 50 30 51 32 33 52 53 34 54 35 55 36 56 36 57 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 6.3301 6.3301 4.5981 8.0622 8.0622 5.3301 7.3301 6.3301 4.5981 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 3.732 7.1962 8.0622 8.9282 8.0622 8.9282 3.732 2.866 9.8222 9.8222 2.866 2 10.7282 6.3301 10.7282 2 7.1962 5.4641 7.1962 5.4641 6.3301 6.9407 6.5422 5.0656 5.8626 5.8626 5.0656 3.9875 4.386 5.7932 2.866 9.815 9.815 2.866 1.4631 11.2639 11.2639 1.4631 7.7331 4.9272 7.7331 4.9272 -5 -1 5 3 -1 -1 -1 2 3 -0 3 1.5 3.5 2 1.5 3.5 0.5 2 1.5 -0 0.5 4.5 3 2.0347 -0.0347 5 3.5 1.5208 -2 0.4792 4.5 -2.5 -2.5 -3.5 -3.5 -4 2.8923 3.5826 1.025 1.025 3.975 3.975 2.1077 1.4174 0.31 2.38 2.6546 -0.6546 5.62 3.19 1.8329 0.1671 4.81 -2.19 -2.19 -3.81 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 19 19 21 22 23 24 25 26 27 28 29 29 32 33 34 35 22 23 21 24 25 26 27 28 30 31 31 30 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 984 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39004010000000000000000000000000000000003C60C1020000000000815000001F0450400001AC0CC1D80C30C1834000028802A4524070C200102502040888198864E8086032C095B1942108608000C8CBD71989808E80010000001000000002000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dioxo-2-naphthyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[3-[4-(2-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-<I>N</I>-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromanyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-bis(oxidanylidene)naphthalen-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[3-[4-(2-fluorophenyl)piperazino]-1,4-diketo-2-naphthyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H21BrFN3O4S/c27-17-9-11-18(12-10-17)36(34,35)29-23-24(26(33)20-6-2-1-5-19(20)25(23)32)31-15-13-30(14-16-31)22-8-4-3-7-21(22)28/h1-12,29H,13-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVSWTGMQJOOBHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.04202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H21BrFN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 570.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=CC=C2F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=CC=C2F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.04202 36 0 0 0 0 0 0 0 1 -1