53466534 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 16 8 8 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 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 2 3 5 8 7 10 32 11 33 7 14 15 26 27 28 9 20 12 21 13 29 30 22 23 31 16 17 18 19 34 35 36 37 38 39 18 40 19 41 42 43 24 44 25 45 46 47 48 49 50 51 25 52 53 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 9.7942 10.7942 8.7942 4.5981 9.7942 2.866 3.732 9.7942 8.9282 5.4641 10.6603 8.0622 6.3301 2 2.866 7.1962 8.0622 6.3301 7.1962 10.6603 8.9282 10.6603 11.5263 10.6603 9.7942 2.866 4.1306 3.3335 5.8626 5.0656 10.6603 4.5981 9.2573 2.31 1.4631 1.69 2.246 2.866 3.486 7.1962 8.5991 5.7932 7.1962 11.1972 8.3913 11.2803 10.6603 10.0403 11.2163 12.0632 11.8363 11.1972 9.7942 0.25 0.25 0.25 0.25 1.25 0.25 0.75 -0.75 -1.25 0.75 1.75 -0.75 0.25 0.75 -0.75 -1.25 0.25 -0.75 0.75 -1.25 -2.25 2.75 1.25 -2.25 -2.75 0.87 1.225 1.225 1.225 1.225 1.13 -0.37 1.56 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 -1.87 0.56 -1.06 1.37 -0.94 -2.56 2.75 3.37 2.75 0.7131 0.94 1.7869 -2.56 -3.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 16 17 20 21 24 9 20 21 16 17 18 19 18 19 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 476 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000400000000000000000000000000000000000306000000000000000014000001C04104000000D28C15804320182C00002800220420070C200102000000888980804880820228091118420086090008888071080C00EC0000000000400008000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(isobutylamino)methyl]phenyl]-N-isopropyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-ylbenzenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-methylpropylamino)methyl]phenyl]-<I>N</I>-propan-2-ylbenzenesulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-ylbenzenesulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-yl-benzenesulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(isobutylamino)methyl]phenyl]-N-isopropyl-benzenesulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28N2O2S/c1-15(2)13-21-14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)25(23,24)22-16(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VYLGOZBQIOSNNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.18714931 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.18714931 25 0 0 0 0 0 0 0 1 -1