3527960 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 58 59 60 61 62 63 64 65 66 67 68 69 70 35 16 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 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 1 2 2 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 35 36 37 37 38 38 39 39 40 40 41 41 42 5 6 9 37 19 25 10 11 14 12 13 15 18 56 12 43 44 13 45 46 47 48 49 50 16 17 51 18 19 21 23 22 24 25 20 26 31 27 52 28 53 29 54 30 55 26 32 33 57 34 58 33 59 34 60 35 61 36 62 63 64 36 65 66 38 39 40 67 41 68 42 69 42 70 1 2 2 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 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 58 59 60 61 62 63 64 65 66 67 68 69 70 7.1962 7.1962 8.9282 8.9282 6.1962 8.1962 5.4641 7.1962 7.1962 6.3301 5.4641 7.1962 6.3301 4.5981 8.0622 4.5981 3.732 8.0622 8.9282 9.7942 3.732 3.732 5.4641 2.866 8.9282 9.7942 3.732 2.866 5.4641 2 10.6882 10.6882 4.5981 2 11.5942 11.5942 7.1962 8.0622 6.3301 8.0622 6.3301 7.1962 6.7287 5.9316 4.8535 5.252 7.8067 7.4082 5.9316 6.7287 4.5981 3.1951 4.269 6.001 2.866 6.6592 3.1951 2.866 6.001 1.4631 10.681 10.681 4.5981 1.4631 12.13 12.13 8.5991 5.7932 8.5991 5.7932 -5.75 -1.75 2.25 -1.75 -1.75 -1.75 2.25 1.25 -0.75 2.75 1.25 2.25 0.75 2.75 0.75 3.75 2.25 -0.25 1.25 0.75 4.25 1.25 4.25 2.75 -0.75 -0.25 5.25 0.75 5.25 2.25 1.2847 -0.7847 5.75 1.25 0.7708 -0.2708 -2.75 -3.25 -3.25 -4.25 -4.25 -4.75 3.225 3.225 1.3577 0.6674 2.1423 2.8326 0.2751 0.2751 2.13 3.94 0.94 3.94 3.37 -0.44 5.56 0.13 5.56 2.56 1.9046 -1.4046 6.37 0.94 1.0829 -0.5829 -2.94 -2.94 -4.56 -4.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 20 20 21 22 23 24 26 27 28 29 30 31 32 35 37 37 38 39 40 41 21 23 22 24 26 31 27 28 29 30 32 33 34 33 34 35 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1090 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F38004010000000000000000000000000000000003C60C1820000000000815400001E0450400001AC2CC1D8043001834000028802A4524070C200102400040888198804E8086032809531942108608000888BD71989C08E80010000001000000002000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzhydrylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]-4-bromo-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[3-[4-(diphenylmethyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(4-benzhydrylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzhydrylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromanyl-N-[3-[4-(diphenylmethyl)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 N-[3-(4-benzhydrylpiperazino)-1,4-diketo-2-naphthyl]-4-bromo-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H28BrN3O4S/c34-25-15-17-26(18-16-25)42(40,41)35-29-31(33(39)28-14-8-7-13-27(28)32(29)38)37-21-19-36(20-22-37)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,30,35H,19-22H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PDSOZGOSJJPBLI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 641.09839 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H28BrN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 642.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br)C(C5=CC=CC=C5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br)C(C5=CC=CC=C5)C6=CC=CC=C6 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 2021.10.14 641.09839 42 0 0 0 0 0 0 0 1 -1