3519010 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 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 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 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 22 23 23 24 25 26 26 27 27 28 5 6 9 25 25 28 17 19 10 11 14 12 13 16 15 40 12 29 30 13 31 32 33 34 35 36 15 17 19 37 38 39 18 20 21 20 22 23 41 24 42 24 43 44 26 27 45 28 46 47 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 2 1 1 1 1 2 1 1 2 1 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 46 47 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 5.4641 2 6.3301 7.1962 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 2.31 1.4631 1.69 4.0611 8.0829 8.0829 9.5319 9.5319 3.1994 3.7336 5.4625 -0.9806 -2.5684 3.0194 -0.9806 -0.9806 -0.9806 2.0194 3.0194 0.0194 1.5194 3.0194 2.0194 3.5194 1.5194 0.5194 3.5194 2.0194 1.5194 0.0194 0.5194 2.0541 -0.0152 1.5402 0.4986 -1.9806 -2.5684 -3.5194 -3.5194 1.0445 1.0445 2.9118 3.602 2.1271 1.4368 3.9944 3.9944 4.0564 3.8294 2.9825 0.3294 2.674 -0.6352 1.8523 0.1865 -2.3768 -4.021 -4.021 8 8 8 8 8 8 8 8 8 8 8 2 2 18 18 20 21 22 23 25 26 27 25 28 20 21 22 23 24 24 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 782 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006000000000000000000000000001200000003C408000000000000081C000001E04104000000C0CC5D804B2018340000A8C02A45240704301902408104888198800C8086032A09531942100208000A889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-methylpiperazin-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 N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(4-methylpiperazin-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 N-[3-(4-methylpiperazin-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 N-[3-(4-methylpiperazin-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 N-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N3O4S2/c1-21-8-10-22(11-9-21)17-16(20-28(25,26)15-7-4-12-27-15)18(23)13-5-2-3-6-14(13)19(17)24/h2-7,12,20H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFSBCGUERXGBSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.08169844 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4 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 2021.10.14 417.08169844 28 0 0 0 0 0 0 0 1 -1