6619281 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 51 52 16 8 8 8 8 8 7 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 1 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 19 20 20 21 22 22 23 23 24 25 26 26 27 27 28 28 29 30 30 30 2 3 7 17 16 9 10 25 30 14 15 16 19 40 18 21 12 13 16 31 14 32 33 15 34 35 36 37 38 39 18 20 21 22 41 42 23 43 24 25 26 24 44 45 27 28 46 29 47 29 48 49 50 51 52 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 45 46 47 48 49 50 51 52 5.4641 4.4641 6.4641 6.3301 7.86 4.5981 5.4641 4.5981 7.2764 7.2764 5.4641 6.3301 4.5981 6.3301 4.5981 5.4641 5.4641 6.3301 4.5981 4.5981 6.3301 3.732 4.5981 5.4641 3.732 2.866 2.866 2 2 4.5981 6.001 6.9407 6.5422 4.386 3.9875 6.5422 6.9407 3.9875 4.386 4.0611 5.2087 4.8101 4.0611 4.0611 5.4641 2.866 2.866 1.4631 1.4631 5.2181 4.5981 3.9781 -2.75 -2.75 -2.75 1.75 -4.75 4.75 -1.75 1.75 -3.9453 -5.5547 0.25 -0.25 -0.25 -1.25 -1.25 1.25 -3.75 -4.25 2.75 -4.25 -5.25 3.25 -5.25 -5.75 4.25 2.75 4.75 3.25 4.25 5.75 0.56 -0.3577 0.3326 0.3326 -0.3577 -1.8326 -1.1423 -1.1423 -1.8326 1.44 2.6423 3.3326 -3.94 -5.56 -6.37 2.13 5.37 2.94 4.56 5.75 6.37 5.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 17 17 18 20 21 22 22 23 25 26 27 28 9 10 18 21 18 20 21 23 24 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001600000003C608000000000005801F400001E04144000000D0CC1DE0632C7B2D00402A90325725270C208142032002898BD3E7C9A0C66B284B19B84302C66D69188E80794C0200E00000000200801200000000040100240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-<I>N</I>-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzofurazan-4-ylsulfonyl-N-o-anisyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N4O5S/c1-28-17-7-3-2-5-15(17)13-21-20(25)14-9-11-24(12-10-14)30(26,27)18-8-4-6-16-19(18)23-29-22-16/h2-8,14H,9-13H2,1H3,(H,21,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZKRNZDOISFJZAW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.13109099 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=NON=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=NON=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.13109099 30 0 0 0 0 0 0 0 1 -1