53118933 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 16 16 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 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 2 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 29 29 29 3 4 6 17 17 22 16 13 14 16 18 43 27 28 29 10 11 12 30 13 31 32 14 33 34 15 16 35 36 37 38 39 40 41 42 19 20 44 45 21 46 23 24 22 47 48 25 49 26 50 27 51 27 52 53 54 55 56 57 58 2 2 1 1 1 1 2 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 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 9 15 16 35 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 3 3.809 2 4 4.732 3 3.866 4.732 3 2.134 3.866 3 2.134 3.866 2.134 3.866 3 4.732 2.191 4.732 2.5 3.5 3.866 5.5981 3.866 5.5981 4.732 5.5981 3.866 3.5369 1.9219 1.5234 4.4766 4.0781 3 1.5234 1.9219 4.0781 4.4766 2.444 1.597 1.824 3.3291 4.9441 5.3426 1.6013 2.1356 3.8644 3.3291 6.135 3.3291 6.135 5.9081 6.135 5.2881 4.176 3.3291 3.556 -3.9806 -5.5684 -3.9806 -3.9806 0.0194 -2.9806 1.5194 6.0194 -0.9806 -1.4806 -1.4806 0.0194 -2.4806 -2.4806 0.5194 0.5194 -4.9806 2.0194 -5.5684 3.0194 -6.5194 -6.5194 3.5194 3.5194 4.5194 4.5194 5.0194 6.5194 6.5194 -0.6706 -0.898 -1.5882 -1.5882 -0.898 0.6394 -2.3729 -3.0632 -3.0632 -2.3729 1.0564 0.8294 -0.0175 1.8294 1.4368 2.1271 -5.3768 -7.021 -7.021 3.2094 3.2094 4.8294 4.8294 5.9825 6.8294 7.0564 7.0564 6.8294 5.9825 8 8 3 8 8 8 8 8 8 8 8 8 2 2 12 17 19 20 20 21 23 24 25 26 17 22 15 19 21 23 24 22 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 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 1 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 00000371E07B30006000000000000000000000000001200000003C400000000000000001C000001E04104000000D08C5D804B2C183C0000A8C0225525070C30190210A10488899086488082032E09191842008609600E8C8071881000E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(2-thienylsulfonyl)-4-piperidyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonyl-4-piperidinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(dimethylamino)benzyl]-2-[1-(2-thienylsulfonyl)-4-piperidyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O3S2/c1-16(21(25)22-15-17-6-8-19(9-7-17)23(2)3)18-10-12-24(13-11-18)29(26,27)20-5-4-14-28-20/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PMSFMFYJOWHAFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16503414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC=C(C=C3)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC=C(C=C3)N(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 2021.05.07 435.16503414 29 1 0 1 0 0 0 0 1 -1