60544678 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 16 8 8 8 7 7 7 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 2 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 12 13 13 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 23 23 24 3 4 6 20 14 8 14 26 10 35 22 24 9 11 25 10 13 16 27 28 29 14 15 30 31 17 32 19 33 34 18 36 18 37 38 21 22 39 40 41 23 42 43 24 44 45 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 8 5 9 11 25 3 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 10.6603 6.3301 10.1603 11.1603 7.1962 9.7942 2.866 8.0622 8.9282 9.7942 8.0622 5.4641 8.9282 6.3301 4.5981 10.6603 9.7942 10.6603 3.732 11.5263 2.866 3.732 2 2 8.0622 7.1962 8.6822 8.0622 7.4422 5.0656 5.8626 8.3913 4.9966 4.1996 9.2573 11.1972 9.7942 11.1972 11.8363 12.0632 11.2163 2.866 4.269 1.4631 1.4631 1.317 0.817 2.183 0.451 -0.683 0.817 -2.183 -0.183 -0.683 -0.183 0.817 -0.683 -1.683 -0.183 -0.183 -0.683 -2.183 -1.683 -0.683 1.817 -0.183 -1.683 -0.683 -1.683 -0.803 -1.303 0.817 1.437 0.817 -1.158 -1.158 -1.993 0.2919 0.2919 1.127 -0.373 -2.803 -1.993 1.28 2.127 2.3539 0.437 -1.993 -0.373 -1.993 8 8 3 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 13 16 17 19 19 21 23 22 24 11 10 13 16 17 18 18 21 22 23 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C400000000000000001C000001E04104000000C28C19A04BEC092C81002A8023577547082802031022008D8A13864980820F2C0D191842008609600C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridyl)propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridinyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-pyridin-3-ylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-pyridin-3-ylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(methylsulfonylamino)phenyl]ethyl]-3-pyridin-3-yl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H21N3O3S/c1-13(15-7-3-4-8-16(15)20-24(2,22)23)19-17(21)10-9-14-6-5-11-18-12-14/h3-8,11-13,20H,9-10H2,1-2H3,(H,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FOZVXCXCZZKMIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1NS(=O)(=O)C)NC(=O)CCC2=CN=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1NS(=O)(=O)C)NC(=O)CCC2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.13036271 24 1 0 1 0 0 0 0 1 -1