9842377 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 16 8 8 8 8 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 2 2 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 3 4 6 18 8 16 16 7 10 8 9 27 11 28 13 15 12 29 30 14 31 32 13 33 34 17 16 35 36 19 37 20 38 21 22 20 39 40 23 41 24 42 25 43 25 44 26 45 46 47 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 6 8 9 27 1 1 8 2 7 11 28 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 6.3981 3.857 6.8981 5.8981 3.5782 5.5321 4.666 4.666 3.8 5.5321 5.4751 4.666 3.8 5.166 2.9061 4.166 2.9061 7.2641 2 2 7.2641 8.1301 8.1301 8.9962 8.9962 9.8622 5.4022 3.9087 6.1426 5.7441 6.0414 5.785 5.0646 4.2675 5.1012 5.7725 2.9132 2.9132 1.4643 1.4643 6.7272 8.1301 8.1301 9.5331 9.5522 10.3991 10.1722 0.6566 -0.9312 1.5226 -0.2094 -2.6913 1.1566 0.6566 -0.3434 1.1566 2.1566 -0.9312 2.6566 2.1566 -1.8822 0.6219 -1.8822 2.6913 0.1566 1.1358 2.1774 -0.8434 0.6566 -1.3434 0.1566 -0.8434 -1.3434 0.2316 0.0425 2.0489 2.7392 -1.1834 -0.3943 3.1316 3.1316 -2.4988 -2.0112 0.002 3.3112 0.8237 2.4895 -1.1534 1.2766 -1.9634 0.4666 -1.8803 -1.6534 -0.8065 6 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 9 13 15 17 18 18 19 21 22 23 24 27 28 13 15 17 19 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001200000003C6080000000000000B14000001E04004000000C3CE1D806320982000402880220D20870C200102000000888190804880A203280911187200864C0019888079AD9E39E90000000001000002000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-[(1R)-2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]tetrahydrofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxolanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>)-5-[(1<I>R</I>)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1<I>H</I>-isoquinolin-1-yl]oxolan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-[(1R)-2-tosyl-3,4-dihydro-1H-isoquinolin-1-yl]tetrahydrofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21NO4S/c1-14-6-8-16(9-7-14)26(23,24)21-13-12-15-4-2-3-5-17(15)20(21)18-10-11-19(22)25-18/h2-9,18,20H,10-13H2,1H3/t18-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUIJLPKNGJMXKV-UYAOXDASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2C4CCC(=O)O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3[C@@H]2[C@H]4CCC(=O)O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.11912932 26 2 2 0 0 0 0 0 1 -1