56951833 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 35 16 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 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 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 16 17 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 27 28 28 29 29 30 6 7 10 27 27 30 18 21 11 12 15 13 14 16 17 44 13 31 32 14 33 34 35 36 37 38 17 18 20 39 40 21 19 22 23 41 42 43 22 24 25 45 26 46 26 47 48 28 29 49 30 50 1 2 2 1 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 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 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 5.6859 4.5981 5.4071 6.3301 6.3301 3.5981 5.5981 4.5981 2.866 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 5.4641 6.3301 7.1962 2 6.3301 7.1962 8.0901 8.0901 8.9962 8.9962 4.5981 3.7891 4.0981 5.0981 3.3335 4.1306 5.2087 4.8101 2.2554 2.654 4.1306 3.3335 1.3894 1.788 2.62 2 1.38 4.0611 8.0829 8.0829 9.5319 9.5319 3.1994 3.7336 -4.4239 -1.0761 -2.6639 2.9239 -1.0761 -1.0761 -1.0761 1.9239 2.9239 -0.0761 1.4239 2.9239 1.9239 3.4239 1.4239 3.4239 0.4239 1.9239 1.4239 4.4239 -0.0761 0.4239 1.9586 -0.1107 1.4447 0.4031 -2.0761 -2.6639 -3.6149 -3.6149 0.949 0.949 2.8163 3.5065 2.0316 1.3413 3.8989 3.8989 3.5316 2.8413 4.4239 5.0439 4.4239 0.2339 2.5786 -0.7307 1.7568 0.091 -2.4723 -4.1165 8 8 8 8 8 8 8 8 8 8 8 3 3 19 19 22 23 24 25 27 28 29 27 30 22 23 24 25 26 26 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 834 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 00000371E07B38006010000000000000000000000001200000003C408000000000000081C000001E04504000012C0CC1D80432018340000A8C02A45240704301902408144888198800E8086032A09531942100208000A88BD71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[3-(4-ethyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-<I>N</I>-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-[3-(4-ethylpiperazino)-1,4-diketo-2-naphthyl]thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20BrN3O4S2/c1-2-23-9-11-24(12-10-23)18-17(22-30(27,28)16-8-7-15(21)29-16)19(25)13-5-3-4-6-14(13)20(18)26/h3-8,22H,2,9-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XQLGGRPNCOTNRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.00786 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20BrN3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.00786 30 0 0 0 0 0 0 0 1 -1