53465488 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 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 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 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 24 24 24 25 25 26 26 26 27 27 27 2 3 4 11 7 8 21 24 48 25 26 27 9 28 29 10 30 31 10 32 33 34 35 12 13 14 15 16 36 18 19 17 37 17 38 39 22 40 23 41 21 22 23 42 43 44 45 25 46 47 49 50 51 52 53 54 55 56 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 10.6603 11.6603 9.6602 10.6603 5.4641 2.866 11.4693 9.8512 11.1603 10.1603 10.6603 9.7942 11.5263 8.9282 9.7942 11.5263 10.6603 8.0622 8.9282 7.1962 6.3301 7.1962 8.0622 4.5981 3.732 2 2.866 11.7793 12.0357 9.2848 9.5412 11.7667 11.0954 10.2251 9.5538 12.0632 9.2573 12.0632 10.6603 8.0622 9.4651 6.7287 5.9316 6.6592 8.0622 4.9966 4.1996 5.4641 3.3335 4.1306 1.69 1.4631 2.31 3.486 2.866 2.246 0.2306 0.2306 0.2306 1.2306 0.2306 0.7306 1.8184 1.8184 2.7694 2.7694 -0.7694 -1.2694 -1.2694 -0.7694 -2.2694 -2.2694 -2.7694 -1.2694 0.2306 0.2306 0.7306 -0.7694 0.7306 0.7306 0.2306 0.2306 1.7306 1.2814 2.0705 2.0705 1.2814 2.8983 3.386 3.386 2.8983 -0.9594 -2.5794 -2.5794 -3.3894 -1.8894 0.5406 1.2055 1.2055 -1.0794 1.3506 1.2055 1.2055 -0.3894 -0.2444 -0.2444 0.7675 -0.0794 -0.3064 1.7306 2.3506 1.7306 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 14 15 16 18 19 20 20 12 13 15 16 18 19 17 17 22 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000000000000014000001C04104000000C00C15804320183C00002800220420070C200102000000888980804880860228091119420086090008888071080C00EC0000000000400008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N',N'-dimethyl-N-[[4-[2-(1-pyrrolidinylsulfonyl)phenyl]phenyl]methyl]ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;,<I>N</I>&apos;-dimethyl-<I>N</I>-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-[[4-(2-pyrrolidinosulfonylphenyl)benzyl]amino]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O2S/c1-23(2)16-13-22-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(25,26)24-14-5-6-15-24/h3-4,7-12,22H,5-6,13-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPNHWZNCWSYZOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.19804835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.19804835 27 0 0 0 0 0 0 0 1 -1