2963529 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 1 1 1 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 25 25 26 26 27 28 29 29 29 2 3 8 11 13 23 29 9 9 12 13 19 27 28 14 15 16 17 18 19 30 20 31 21 32 22 33 25 26 24 24 34 23 35 23 36 37 27 38 28 39 40 41 42 43 44 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 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 4.5981 5.5981 3.5981 2.866 8.0622 2.866 2 4.5981 2.866 3.732 4.5981 5.4641 3.732 3.732 5.4641 6.3301 5.4641 3.732 3.732 5.4641 7.1962 6.3301 7.1962 4.5981 2.866 4.5981 2.866 4.5981 8.9282 3.1951 6.001 6.3301 4.9272 6.001 7.7331 6.3301 4.5981 2.3291 5.135 2.3291 5.135 8.6182 9.4651 9.2382 -0.25 -0.25 -0.25 0.75 2.75 -4.25 -2.75 0.75 -3.25 4.25 -1.25 1.25 1.25 -1.75 -1.75 0.75 2.25 2.25 -2.75 -2.75 1.25 2.75 2.25 -3.25 2.75 2.75 3.75 3.75 2.25 -1.44 -1.44 0.13 2.56 -3.06 0.94 3.37 -3.87 2.44 2.44 4.06 4.06 1.7131 1.94 2.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 14 15 16 17 18 18 19 20 21 22 25 26 27 28 14 15 16 17 19 20 21 22 25 26 24 24 23 23 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B38004000000000000000000000000000000000003C608000000000000001D000001E04044000000C0CC1DA063EC792185402A90235775770C2883035222028D8393E6CDA0C2672C4B59B84312C64C411C8E987B440000A00400000200000000080000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-methoxyphenyl)-<I>N</I>-(3-nitrophenyl)sulfonylpyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonylpyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15N3O6S/c1-28-17-7-5-15(6-8-17)21(19(23)14-9-11-20-12-10-14)29(26,27)18-4-2-3-16(13-18)22(24)25/h2-13H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VYUFZVUZSDPXEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.06815638 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N(C(=O)C2=CC=NC=C2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N(C(=O)C2=CC=NC=C2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.06815638 29 0 0 0 0 0 0 0 1 -1