68410243 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 16 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 40 3 4 9 38 24 16 19 20 24 25 65 22 32 23 33 82 83 11 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 53 54 18 55 56 21 57 58 22 59 60 23 61 62 24 63 64 26 27 28 66 67 30 68 31 69 29 70 71 36 37 34 72 35 73 34 74 35 75 76 77 39 78 40 79 39 40 80 81 2 2 1 1 2 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 9.7942 7.1962 10.7942 8.7942 3.732 8.9282 2 6.3301 9.7942 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 3.732 7.1962 7.1962 2.866 4.5981 8.0622 2.866 5.4641 8.0622 8.9282 3.732 5.4641 9.7942 9.7942 3.732 6.3301 2 7.1962 2.866 7.1962 8.9282 10.6603 9.7942 8.9282 10.6603 5.6762 6.0747 5.252 4.8535 4.386 3.9875 6.5422 6.9407 4.8101 5.2087 6.1181 5.7196 3.52 3.1215 7.4082 7.8067 6.9841 6.5856 2.654 2.2554 4.1996 4.9966 8.2742 8.6728 9.4651 8.7162 8.3176 4.269 4.9272 10.0063 10.4048 4.269 6.3301 1.4631 7.7331 2.866 7.7331 8.3913 11.1972 8.3913 11.1972 10.3312 9.2573 8.345 2.845 8.345 8.345 -6.155 2.845 -8.155 -6.655 9.345 -3.155 -2.155 -3.655 -1.655 -4.655 -0.655 -5.155 -0.155 0.845 -6.655 -6.655 1.345 -7.655 -6.155 2.345 3.845 -8.155 -5.155 4.345 5.345 -9.155 -4.655 -9.155 -6.155 -9.655 -5.155 5.845 5.845 7.345 6.845 6.845 -3.7376 -3.0473 -1.5724 -2.2627 -3.0724 -3.7627 -2.2376 -1.5473 -5.2376 -4.5473 -0.0724 -0.7627 -4.5724 -5.2627 -0.7376 -0.0473 1.4276 0.7373 -6.0724 -6.7627 -7.13 -7.13 0.7624 1.4527 2.535 4.4276 3.7373 -7.845 -4.845 3.7624 4.4527 -9.465 -4.035 -9.465 -6.465 -10.275 -4.845 5.535 5.535 7.155 7.155 9.655 9.655 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 22 23 26 27 29 29 30 31 32 33 36 37 38 38 22 32 23 33 26 27 30 31 36 37 34 35 34 35 39 40 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0004000000000000000000000000000000000003C588000000000000001F000001E04104000000C08C1DE043C8193C81002A80335775470C2803031022008D8B93864980860F2C09191942008609600C8C8071888808E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[bis(2-pyridylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[bis(2-pyridinylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[bis(pyridin-2-ylmethyl)amino]-<I>N</I>-[2-(4-sulfamoylphenyl)ethyl]undecanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[bis(2-pyridylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H43N5O3S/c32-40(38,39)30-18-16-27(17-19-30)20-23-35-31(37)15-7-5-3-1-2-4-6-12-24-36(25-28-13-8-10-21-33-28)26-29-14-9-11-22-34-29/h8-11,13-14,16-19,21-22H,1-7,12,15,20,23-26H2,(H,35,37)(H2,32,38,39) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LIBGQVVWFZMXLI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.30866142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H43N5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=NC(=C1)CN(CCCCCCCCCCC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=NC(=C1)CN(CCCCCCCCCCC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.30866142 40 0 0 0 0 0 0 0 1 -1