56951843 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 10 1 1 1 1 1 2 5 6 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 3 4 8 17 15 16 10 10 11 33 12 21 34 20 12 15 16 14 15 18 16 19 20 24 22 35 23 36 25 28 29 23 38 39 26 37 27 40 27 41 42 30 43 31 44 32 45 32 46 47 2 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 4.5981 6.3301 3.5981 5.5981 6.3301 2 2.866 4.5981 4.5981 2.866 5.4641 5.4641 7.1962 7.1962 6.3301 6.3301 4.5981 8.0901 8.0901 3.732 4.5981 8.9962 8.9962 5.4641 3.732 5.4641 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.0611 4.0611 8.0829 8.0829 6.001 9.5319 9.5319 3.1951 6.001 4.5981 3.1951 6.001 3.1951 6.001 4.5981 -1.5 -1.5 -1.5 -1.5 2.5 -3 -1.5 -0.5 1.5 -2.5 -0 1 -0 1 -0.5 1.5 -2.5 -0.5347 1.5347 -3 2.5 -0.0208 1.0208 -3 -4 -4 -4.5 3 3 4 4 4.5 -0.19 1.19 -1.1546 2.1546 -2.69 -0.3329 1.3329 -4.31 -4.31 -5.12 2.69 2.69 4.31 4.31 5.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 17 17 18 19 20 21 21 22 24 25 26 28 29 30 31 14 18 19 20 24 22 23 25 28 29 23 26 27 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 898 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 2 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 00000371C07B38004000000000000000000000000000000000003060C1000000000000815000001E04144000000C0C81D80030C182D040028902A4524370C2001025020028881D8064CA082032C095B1842108609000C8C9C71989808E80000000001001000000000000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-anilino-1,4-dioxo-2-naphthyl)-2-nitro-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-anilino-1,4-dioxo-2-naphthalenyl)-2-nitrobenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-anilino-1,4-dioxonaphthalen-2-yl)-2-nitrobenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-anilino-1,4-dioxonaphthalen-2-yl)-2-nitrobenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-bis(oxidanylidene)-3-phenylazanyl-naphthalen-2-yl]-2-nitro-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-anilino-1,4-diketo-2-naphthyl)-2-nitro-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H15N3O6S/c26-21-15-10-4-5-11-16(15)22(27)20(19(21)23-14-8-2-1-3-9-14)24-32(30,31)18-13-7-6-12-17(18)25(28)29/h1-13,23-24H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDHLBHYNMXUVFX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.06815638 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H15N3O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.06815638 32 0 0 0 0 0 0 0 1 -1