60468988 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 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 23 25 25 26 26 27 27 28 28 29 29 30 2 3 5 13 24 8 9 10 11 12 24 25 54 10 31 32 11 33 34 35 36 37 38 21 24 39 20 22 15 16 20 17 23 18 40 41 19 42 43 19 44 45 46 47 48 49 50 51 23 52 53 26 27 28 55 29 56 30 57 30 58 59 2 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 12 6 21 24 39 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 59 9.7942 9.2942 10.2942 5.4641 8.9282 7.1962 4.5981 8.0622 8.9282 7.1962 8.0622 6.3301 10.6603 12.3923 12.3923 13.2862 13.2862 14.1923 14.1923 11.5263 6.3301 10.6603 11.5263 5.4641 3.732 2.866 3.732 2 2.866 2 8.4607 7.6636 9.1403 9.5388 6.9841 6.5856 7.6636 8.4607 6.8671 12.8816 13.6799 13.6799 12.8816 14.4014 14.8032 14.8032 14.4014 11.5263 5.7101 6.3301 6.9501 10.1233 11.5263 4.5981 2.866 4.269 1.4631 2.866 1.4631 0.4827 1.3487 -0.3834 -0.0173 -0.0173 -1.0173 -1.5173 0.4827 -1.0173 -0.0173 -1.5173 -1.5173 0.9827 0.9827 1.9827 0.448 2.5173 0.9619 2.0035 0.4827 -2.5173 1.9827 2.4827 -1.0173 -1.0173 -1.5173 -0.0173 -1.0173 0.4827 -0.0173 0.9576 0.9576 -1.5999 -0.9097 0.5653 -0.125 -1.9923 -1.9923 -1.8273 -0.0218 -0.031 2.9964 2.9871 0.3782 1.068 1.8974 2.5872 -0.1373 -2.5173 -3.1373 -2.5173 2.2927 3.1027 -2.1373 -2.1373 0.2927 -1.3273 1.1027 0.2927 3 8 8 8 8 8 8 8 8 8 8 8 8 12 13 13 14 14 15 22 25 25 26 27 28 29 21 20 22 15 20 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C60C1000000000000C14000001E04104000000C28C1D80432C183C00002880225525070C20010210200088819886488086022C091B1942008609400C8C8071080800E90000080001000002000010000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-(4-tetralin-6-ylsulfonylpiperazin-1-yl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-piperazinyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-(4-tetralin-6-ylsulfonylpiperazino)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N3O3S/c1-18(23(27)24-21-9-3-2-4-10-21)25-13-15-26(16-14-25)30(28,29)22-12-11-19-7-5-6-8-20(19)17-22/h2-4,9-12,17-18H,5-8,13-16H2,1H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PSORDDMTDGAPEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.19296297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.19296297 30 1 0 1 0 0 0 0 1 -1