40195443 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 53 54 55 16 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 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 1 1 1 1 2 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 3 4 5 21 14 12 13 15 16 19 14 20 47 26 29 10 11 14 30 12 31 32 13 33 34 35 36 37 38 17 39 40 18 41 42 18 43 44 45 46 20 22 23 24 26 25 48 27 49 28 50 27 51 52 53 29 54 55 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 2 2 1 2 1 1 1 1 2 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 45 46 47 48 49 50 51 52 53 54 55 3 2.134 2 4 3 5.5981 3.866 3.866 3 2.134 3.866 2.134 3.866 3 5.7026 6.5116 6.6808 7.1808 4.732 3.866 3 4.732 3 2.134 3.866 3.866 3 2.134 3 3.5369 1.9219 1.5234 4.4766 4.0781 1.5234 1.9219 4.0781 4.4766 5.0826 5.6378 7.0132 6.2016 6.4892 7.2472 7.6823 7.5956 4.403 5.269 2.4631 1.597 3.866 4.403 2.4631 1.597 3 -2.25 2.25 -2.25 -2.25 -1.25 3.25 2.25 -4.75 0.75 0.25 0.25 -0.75 -0.75 1.75 2.2555 3.6567 2.0476 2.9136 3.75 3.25 -3.25 4.75 3.75 -3.75 5.25 -3.75 4.75 -4.75 -5.25 1.06 0.8326 0.1423 0.1423 0.8326 -0.6423 -1.3326 -1.3326 -0.6423 2.2555 1.6389 4.0212 4.1937 1.4579 1.7954 2.5492 3.3743 1.94 5.06 3.44 -3.44 5.87 -3.44 5.06 -5.06 -5.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 21 21 22 23 24 25 28 26 29 20 22 23 24 26 25 27 28 27 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C588000000000000001C000001E04104000000D08C1D2043CC193C81002A80035775470C2803031022008D83D3874980860F2C09191942008609400C8C8071400000A00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-pyridylsulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-pyridinylsulfonyl)-N-[2-(1-pyrrolidinyl)phenyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pyridin-3-ylsulfonyl-<I>N</I>-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pyridin-3-ylsulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pyridin-3-ylsulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-pyridylsulfonyl)-N-(2-pyrrolidinophenyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N4O3S/c26-21(23-19-7-1-2-8-20(19)24-12-3-4-13-24)17-9-14-25(15-10-17)29(27,28)18-6-5-11-22-16-18/h1-2,5-8,11,16-17H,3-4,9-10,12-15H2,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOYFPCJLTQYLGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.17256188 29 0 0 0 0 0 0 0 1 -1