53465710 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 16 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 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 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 2 3 4 13 7 8 14 19 50 13 27 9 29 30 10 31 32 10 33 34 35 36 12 15 16 17 14 37 38 18 39 40 41 42 43 44 45 46 47 48 49 20 22 21 51 52 23 24 25 26 28 53 25 54 26 55 56 57 28 58 59 2 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 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 10.6603 11.6603 9.6602 10.6603 5.4641 11.5263 9.8512 11.4693 10.1603 11.1603 2.866 3.732 10.6603 4.5981 2 2.366 3.366 9.7942 6.3301 8.9282 7.1962 9.7942 8.9282 8.0622 8.0622 7.1962 11.5263 10.6603 9.5412 9.2848 12.0357 11.7793 9.5538 10.2251 11.0954 11.7667 4.1306 3.3335 4.1996 4.9966 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.4641 5.9316 6.7287 9.2573 9.4651 8.0622 8.0622 6.6592 12.0632 10.6603 -0.2306 -0.2306 -0.2306 -1.2306 -0.2306 1.2694 -1.8184 -1.8184 -2.7694 -2.7694 -0.7306 -0.2306 0.7694 -0.7306 -1.2306 0.1354 -1.5966 1.2694 -0.7306 0.7694 -0.2306 2.2694 -0.2306 1.2694 -0.7306 0.7694 2.2694 2.7694 -1.2814 -2.0705 -2.0705 -1.2814 -2.8983 -3.386 -3.386 -2.8983 0.2444 0.2444 -1.2055 -1.2055 -0.6936 -1.5406 -1.7675 0.4454 0.6724 -0.1746 -1.9066 -2.1335 -1.2866 0.3894 -1.2055 -1.2055 2.5794 -0.5406 1.8894 -1.3506 1.0794 2.5794 3.3894 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 18 20 20 21 21 22 23 24 27 13 27 18 22 23 24 25 26 28 25 26 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001C04104000000E00C15A043E8192C81002A00230674470CAD03031022008D8B03864980820E2C09191842008609000C8C8071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridyl)phenyl]methyl]butan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-N-[[4-[2-(1-pyrrolidinylsulfonyl)-3-pyridinyl]phenyl]methyl]-1-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-<I>N</I>-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]butan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]butan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]butan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethylbutyl-[4-(2-pyrrolidinosulfonyl-3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H31N3O2S/c1-22(2,3)12-14-23-17-18-8-10-19(11-9-18)20-7-6-13-24-21(20)28(26,27)25-15-4-5-16-25/h6-11,13,23H,4-5,12,14-17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZDYNHVVZWVNHC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.21369841 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H31N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CCNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CCNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.21369841 28 0 0 0 0 0 0 0 1 -1