4856573 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 16 8 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 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 1 1 1 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 26 26 28 28 29 29 30 30 31 32 34 34 34 35 35 35 36 36 36 2 3 9 17 25 26 27 31 34 32 35 33 36 12 13 18 22 23 27 28 58 15 37 38 14 39 40 16 43 44 16 41 42 45 46 19 21 20 24 20 47 27 24 52 25 50 51 26 48 49 53 56 57 54 55 29 30 32 59 31 60 33 33 61 62 63 64 65 66 67 68 69 2 2 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 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 7.1962 6.6962 7.6962 2 4.5981 4.5981 8.0622 6.3301 8.0622 3.732 6.3301 8.0622 8.9282 9.7942 8.9282 9.7942 6.3301 4.5981 6.3301 5.4641 5.4641 2.866 3.732 4.5981 2 2.866 5.4641 6.3301 7.1962 5.4641 5.4641 7.1962 6.3301 4.5981 8.9282 7.1962 7.4516 7.8501 9.3267 8.5297 8.5297 9.3267 10.4048 10.0063 10.0063 10.4048 6.8671 4.3426 3.9441 2.4675 3.2646 5.4641 4.0611 3.2646 2.4675 1.3894 1.788 6.8671 7.7331 4.9272 5.2181 4.5981 3.9781 8.6182 9.4651 9.2382 7.5062 7.7331 6.8862 -3 -3.866 -2.134 0 0.5 3.5 3.5 4.5 -3.5 -1 0.5 -4.5 -3 -3.5 -5 -4.5 -2.5 -1.5 -1.5 -1 -3 -1.5 0 -2.5 -1 0.5 0 1.5 2 2 3 3 3.5 4.5 3 5 -4.3923 -5.0826 -2.525 -2.525 -5.475 -5.475 -3.6077 -2.9174 -5.0826 -4.3923 -1.19 -0.1077 0.5826 -1.975 -1.975 -3.62 -2.81 0.9749 0.9749 -0.8923 -1.5826 0.19 1.69 1.69 4.5 5.12 4.5 2.4631 2.69 3.5369 4.4631 5.31 5.5369 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 21 28 28 29 30 31 32 19 21 20 24 20 24 29 30 32 31 33 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371F07B38004000000000000000000000000000000000003C7881000000000000014000001E04104000000C0CE1D80632C783C00402880225525070C208102522000888190EECC80F273AC4F59B8731AA67D41DDAE9C7B8F80F8E0044008A000240000088011400048000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 2-morpholino-5-(1-piperidylsulfonyl)-N-(3,4,5-trimethoxyphenyl)benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)-N-(3,4,5-trimethoxyphenyl)benzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 2-morpholin-4-yl-5-piperidin-1-ylsulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 2-morpholin-4-yl-5-piperidin-1-ylsulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 2-morpholino-5-piperidinosulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C25H33N3O7S/c1-32-22-15-18(16-23(33-2)24(22)34-3)26-25(29)20-17-19(36(30,31)28-9-5-4-6-10-28)7-8-21(20)27-11-13-35-14-12-27/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,26,29) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 KXDVADOHXJCNNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 519.203921 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C25H33N3O7S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 519.61042 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 COC1=CC(=CC(=C1OC)OC)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)N4CCOCC4 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 COC1=CC(=CC(=C1OC)OC)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 115 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 519.203921 36 0 0 0 0 0 0 0 1 2