17540413 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 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 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 2 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 31 32 32 32 33 33 33 3 4 8 24 16 29 32 9 12 13 10 16 37 21 50 10 11 34 35 36 14 15 38 39 40 41 42 43 18 44 19 45 17 22 23 20 46 20 47 48 22 25 49 26 51 27 28 26 52 53 30 54 31 55 30 31 56 57 33 58 59 60 61 62 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 6 10 11 34 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 54 55 56 57 58 59 60 61 62 8.0622 4.5981 7.5622 8.5622 11.5263 5.4641 5.4641 7.1962 4.5981 4.5981 3.732 5.4641 6.3301 3.732 2.866 5.4641 6.3301 2.866 2 2 7.1962 6.3301 7.1962 8.9282 8.0622 8.0622 9.7942 8.9282 10.6603 10.6603 9.7942 11.5263 12.3923 4.5981 4.386 3.9875 6.001 4.8441 5.4641 6.0841 6.6401 6.8671 6.0201 4.269 2.866 2.866 1.4631 1.4631 5.7932 6.6592 7.1962 8.5991 8.5991 9.7942 8.3913 11.1972 9.7942 11.3142 10.9157 12.7023 12.9292 12.0823 2.25 -0.75 3.116 1.384 4.25 -4.25 -2.25 1.75 -3.75 -2.75 -4.25 -5.25 -3.75 -5.25 -3.75 -1.25 -0.75 -5.75 -4.25 -5.25 0.75 0.25 -1.25 2.75 0.25 -0.75 2.25 3.75 3.75 2.75 4.25 5.25 5.75 -4.37 -2.1674 -2.8577 -2.56 -5.25 -5.87 -5.25 -4.2869 -3.44 -3.2131 -5.56 -3.13 -6.37 -3.94 -5.56 0.56 2.06 -1.87 0.56 -1.06 1.63 4.06 2.44 4.87 5.8326 5.1423 5.2131 6.06 6.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 14 15 17 17 18 19 21 21 23 24 24 25 27 28 29 29 10 14 15 18 19 22 23 20 20 22 25 26 27 28 26 30 31 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 695 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000000000000003060C0000000000000015000001E04104000000C2CE1D80632C783C00402880225525070C208102422000888990E6CC80C663284B59B963928E4D61188E9879CC8808E00800040000000000100008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(dimethylamino)-2-phenyl-ethyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(dimethylamino)-2-phenylethyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(dimethylamino)-2-phenylethyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(dimethylamino)-2-phenylethyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(dimethylamino)-2-phenyl-ethyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(dimethylamino)-2-phenyl-ethyl]-3-(p-phenetylsulfonylamino)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29N3O4S/c1-4-32-22-13-15-23(16-14-22)33(30,31)27-21-12-8-11-20(17-21)25(29)26-18-24(28(2)3)19-9-6-5-7-10-19/h5-17,24,27H,4,18H2,1-3H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PGMDWBTVIQYXDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.18787759 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)NCC(C3=CC=CC=C3)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)NCC(C3=CC=CC=C3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.18787759 33 1 0 1 0 0 0 0 1 -1