1390693 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 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 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 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 24 25 25 26 27 27 28 28 29 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 5 6 9 32 18 21 10 11 14 12 13 15 16 47 12 38 39 13 40 41 42 43 44 45 16 18 17 20 21 23 24 19 22 27 25 46 22 28 26 29 48 49 50 26 51 52 30 53 31 54 55 56 57 31 58 59 33 34 35 60 36 61 37 62 37 63 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 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 6.3301 6.3301 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 3.732 8.0622 8.9282 2.866 8.0622 8.9282 2.866 4.5981 2 2 9.8222 9.8222 2.866 10.7282 10.7282 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 6.9407 6.5422 5.0656 5.8626 5.8626 5.0656 3.9875 4.386 2.866 5.7932 4.9081 5.135 4.2881 1.4631 1.4631 9.815 9.815 3.486 2.866 2.246 11.2639 11.2639 4.9272 7.7331 4.9272 7.7331 -5.5 -1.5 2.5 -1.5 -1.5 -1.5 1.5 2.5 -0.5 2.5 1 3 1.5 1 3 -0 4 1.5 1 2.5 -0.5 -0 4.5 4.5 3 4 1.5347 -0.5347 5.5 1.0208 -0.0208 -2.5 -3 -3 -4 -4 -4.5 2.3923 3.0826 0.5251 0.5251 3.475 3.475 1.6077 0.9174 1.88 -0.19 3.9631 4.81 5.0369 2.69 4.31 2.1546 -1.1546 5.5 6.12 5.5 1.3329 -0.3329 -2.69 -2.69 -4.31 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 19 19 20 22 23 25 27 28 30 32 32 33 34 35 36 17 20 23 22 27 25 28 26 26 30 31 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004010000000000000000000000000000000003C60C1020000000000815000001E0450400001AC0CC1D80432C1834000028802A4524070C200102502040888198864E8086032C095B1942108608000C8CBD71989808E80010040001200000002008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[3-[4-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)piperazino]-1,4-diketo-2-naphthyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H26BrN3O4S/c1-18-6-5-9-24(19(18)2)31-14-16-32(17-15-31)26-25(27(33)22-7-3-4-8-23(22)28(26)34)30-37(35,36)21-12-10-20(29)11-13-21/h3-13,30H,14-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OOHYQVIKESOUEY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 579.08274 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H26BrN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)N2CCN(CC2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)N2CCN(CC2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br)C 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 2021.10.14 579.08274 37 0 0 0 0 0 0 0 1 -1