7437806 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 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 7 1 1 1 1 1 2 2 3 4 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 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 29 12 13 15 16 41 12 30 31 13 32 33 34 35 36 37 38 39 40 16 17 19 18 20 21 20 22 23 42 24 43 24 44 45 26 27 46 28 47 48 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 1 1 1 1 2 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 48 4.352 5.1611 6.0841 6.0841 3.352 5.352 2.62 4.352 4.352 2.62 3.486 3.486 4.352 2.12 5.2181 5.2181 6.0841 6.9501 6.0841 6.9501 7.8441 7.8441 8.7501 8.7501 4.352 3.543 3.852 4.852 2 2.0094 2.408 3.8846 3.0875 3.0875 3.8846 4.9626 4.5641 2.6569 1.81 1.5831 3.8151 7.8369 7.8369 9.2859 9.2859 2.9534 3.4876 5.2165 -1.1636 -2.7514 2.8364 -1.1636 -1.1636 -1.1636 2.8364 1.8364 -0.1636 1.8364 3.3364 1.3364 2.8364 3.7024 1.3364 0.3364 1.8364 1.3364 -0.1636 0.3364 1.8711 -0.1983 1.3572 0.3156 -2.1636 -2.7514 -3.7024 -3.7024 2.8364 1.9441 1.2538 3.8114 3.8114 0.8615 0.8615 2.7287 3.419 4.0124 4.2394 3.3924 0.1464 2.491 -0.8182 1.6693 0.0035 -2.5598 -4.204 -4.204 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 1 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 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B38006000000000000000000000000001200000003C408000000000000081C000001E04104000000C0CC5D804B20183C0000A8C02A45240704301902408104888998800C8086032A09531942100209000A889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-methylpiperazin-4-ium-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-piperazin-4-iumyl)-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-4-ium-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-4-ium-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-4-ium-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-methylpiperazin-4-ium-1-yl)-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/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFSBCGUERXGBSU-UHFFFAOYSA-O 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 2021.10.14 418.08952347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20N3O4S2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[NH+]1CCN(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 C[NH+]1CCN(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 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.08952347 28 0 0 0 0 0 0 0 1 -1