60167928 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 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 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 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 28 28 29 30 31 31 32 32 32 33 33 34 2 3 7 30 15 18 46 14 18 14 29 61 62 9 11 12 35 10 13 14 16 36 37 38 39 40 41 20 42 17 43 44 23 45 24 25 22 21 26 27 23 47 28 31 29 32 48 26 49 27 50 51 52 30 53 54 33 34 55 56 57 58 34 59 60 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 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 3 2 4 7.3301 9.0622 9.9282 3 9.9282 10.7942 10.7942 9.9282 9.0622 11.6603 9.9282 7.3301 11.6603 6.4641 8.1962 4.732 12.5263 3.866 8.1962 12.5263 6.4641 5.5981 5.5981 4.732 3.866 9.0622 3 3 7.3301 2.134 2.134 10.4651 9.3082 9.9282 10.5482 9.3722 8.5252 8.7522 11.6603 7.5422 7.9407 11.6603 6.7932 13.0632 13.0632 7.001 5.5981 5.5981 4.1951 4.403 9.0622 3 7.6401 6.7932 7.0201 1.597 1.597 2.4631 3.5369 -3.095 -3.095 -3.095 2.405 2.405 3.905 -4.095 0.905 1.405 2.405 -0.095 1.405 0.905 2.905 1.405 2.905 0.905 2.905 -0.095 1.405 -0.595 3.905 2.405 -0.095 1.405 -0.595 0.905 -1.595 4.405 -2.095 -0.095 4.405 -1.595 -0.595 0.595 -0.095 -0.715 -0.095 1.9419 1.715 0.8681 0.285 0.8224 1.5127 3.525 2.715 1.095 2.715 -0.405 2.025 -1.215 1.215 -1.905 5.025 0.525 4.9419 4.715 3.8681 -1.905 -0.285 -4.405 -4.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 13 16 17 17 18 19 19 20 21 21 22 24 25 28 30 31 33 14 18 14 29 10 13 16 20 23 24 25 22 26 27 23 28 31 29 26 27 30 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 731 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000000000000003C60C100000000000001D400001C04104000000D00C15B043FB196C81002A00232676470C280393100A009D8B82844988828A2C0D951842408688002C888271080C00EC0000080001000008000010000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[2-(2-isopropylphenyl)-5-methyl-pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[5-methyl-2-(2-propan-2-ylphenyl)-4-pyrimidinyl]amino]methyl]phenyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[5-methyl-2-(2-propan-2-ylphenyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[5-methyl-2-(2-propan-2-ylphenyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[5-methyl-2-(2-propan-2-ylphenyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[(5-methyl-2-o-cumenyl-pyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N4O2S/c1-18(2)24-9-4-5-10-25(24)27-29-16-19(3)26(31-27)30-17-20-11-13-21(14-12-20)22-7-6-8-23(15-22)34(28,32)33/h4-16,18H,17H2,1-3H3,(H2,28,32,33)(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAKKPTPJULBXSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.19329732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)N)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)N)C4=CC=CC=C4C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.19329732 34 0 0 0 0 0 0 0 1 -1