24982642 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 17 17 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 25 25 25 27 28 28 29 29 30 30 24 27 31 6 7 9 16 14 15 26 12 13 19 23 43 20 26 47 14 32 33 15 34 35 36 37 38 39 17 18 20 40 22 42 21 25 41 24 27 28 24 46 26 44 45 48 49 50 29 30 51 31 52 31 53 1 1 1 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 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 19 10 21 25 41 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 46 47 48 49 50 51 52 53 10.6603 3.732 2 10.6603 10.6603 11.6603 9.6602 8.0622 10.6603 6.3301 8.9282 9.7942 11.5263 9.7942 11.5263 10.6603 9.7942 11.5263 5.4641 9.7942 4.5981 11.5263 7.1962 10.6603 5.4641 8.0622 3.732 4.5981 2.866 3.732 2.866 9.1836 9.5822 11.7383 12.1369 9.5822 9.1836 12.1369 11.7383 9.2573 5.4641 12.0632 6.3301 6.7976 7.5947 12.0632 8.9282 4.8441 5.4641 6.0841 5.135 2.3291 3.732 -3.5 -3.5 -0.5 0.5 3.5 0.5 0.5 -1 1.5 -2 -2.5 2 2 3 3 -0.5 -1 -1 -2.5 -2 -2 -2 -2.5 -2.5 -3.5 -2 -2.5 -1 -2 -0.5 -1 2.1077 1.4174 1.4174 2.1077 3.5826 2.8923 2.8923 3.5826 -0.69 -1.88 -0.69 -1.38 -2.975 -2.975 -2.31 -3.12 -3.5 -4.12 -3.5 -0.69 -2.31 0.12 8 8 8 8 3 8 8 8 8 8 8 8 8 16 16 17 18 19 20 21 21 22 27 28 29 30 17 18 20 22 25 24 27 28 24 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 702 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371E07B38004600000000000000000000000000000000003C6080000000000000014000001E06104000000C2AE1D82632C182C00402880225525070C200102107000888988866880A6022C193B1D7200C609400D8C8071080800E04020000208100100804000041020020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-5-morpholinosulfonyl-phenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloranyl-5-morpholin-4-ylsulfonyl-phenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-5-morpholinosulfonyl-phenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22Cl3N3O4S/c1-13(16-4-2-14(21)10-18(16)23)24-12-20(27)25-19-11-15(3-5-17(19)22)31(28,29)26-6-8-30-9-7-26/h2-5,10-11,13,24H,6-9,12H2,1H3,(H,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GWUCMJXAAKEZPI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.039660 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22Cl3N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=C(C=C(C=C1)Cl)Cl)NCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=C(C=C(C=C1)Cl)Cl)NCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.039660 31 1 0 1 0 0 0 0 1 -1