44263578 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 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 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 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 19 19 20 20 21 22 22 23 23 24 24 26 26 26 27 27 28 28 29 30 30 31 31 31 2 3 8 16 18 51 21 30 25 30 18 9 10 11 13 32 12 14 33 15 34 35 13 18 36 19 20 17 37 38 23 24 26 39 40 21 41 22 42 25 25 43 27 44 28 45 46 47 48 29 49 29 50 31 52 53 54 55 56 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 8 13 11 32 2 1 10 8 14 12 33 2 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 5.6258 4.6477 6.604 7.178 10.2916 10.2916 8.337 5.8338 5.1646 6.7473 4.1701 6.6428 5.6646 7.6133 3.5823 5.4179 2.5878 7.3859 8.4793 7.6133 9.3454 8.4793 4.4669 6.1611 9.3454 2 4.2589 5.9532 5.0021 10.8752 4.7942 4.9424 6.7148 3.6128 4.341 5.4124 4.1396 3.4114 2.0305 2.7587 8.4793 7.0764 8.4793 4.0061 6.7507 2.5016 1.6356 1.4984 3.6693 6.4139 7.6387 11.3361 11.3361 4.1877 4.6653 5.4006 -0.2645 -0.0566 -0.4724 3.7622 0.9251 -0.6843 2.475 0.7137 1.4568 1.1204 1.3523 2.1149 2.3228 0.6204 2.1613 -1.2426 2.0568 2.7841 1.1204 -0.3796 0.6204 -0.8796 -1.5516 -1.9118 -0.3796 2.8658 -2.5298 -2.8899 -3.1989 0.1204 -4.1771 0.878 0.5013 1.0805 0.7563 2.8892 2.4331 2.7573 1.785 1.4608 1.7404 -0.6896 -1.4996 -1.1368 -1.7202 3.2302 3.3674 2.5014 -2.7214 -3.3048 4.1771 -0.2943 0.5351 -4.0482 -4.7835 -4.306 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 14 14 16 16 19 20 21 22 23 24 27 28 11 14 19 20 23 24 21 22 25 25 27 28 29 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 782 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07A3800400000000000000000000000000122000000306000000000000048014000001E04004800000C2CC1D807320F82000602880220D20870C208102020000888190E8CC81D263A84B11BA4702A66C0118EB987B8D8B38E30000100000040006000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(p-tolylsulfonyl)-2,5-dihydropyrrole-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,5<I>R</I>)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-2-(1,3-benzodioxol-5-yl)-5-butyl-1-tosyl-3-pyrroline-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25NO6S/c1-3-4-5-17-13-19(23(25)26)22(16-8-11-20-21(12-16)30-14-29-20)24(17)31(27,28)18-9-6-15(2)7-10-18/h6-13,17,22H,3-5,14H2,1-2H3,(H,25,26)/t17-,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWVGHISMBXXDIU-VGSWGCGISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.14025869 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1C=C(C(N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC4=C(C=C3)OCO4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[C@@H]1C=C([C@@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC4=C(C=C3)OCO4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.14025869 31 2 2 0 0 0 0 0 1 -1