56084003 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 60 61 16 16 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 27 27 29 30 30 31 31 32 32 33 7 8 10 29 29 33 19 20 23 26 30 28 30 14 23 53 21 22 12 13 14 16 19 34 35 20 36 37 38 39 17 18 23 40 24 25 21 41 42 22 43 44 45 46 47 48 49 50 51 52 26 54 27 55 28 28 56 31 57 58 32 59 33 60 61 2 2 1 1 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 2 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 1 2 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 57 58 59 60 61 4.4487 2.6691 7.7788 8.7788 12.3231 12.3231 4.9487 3.9487 7.9128 5.3147 8.7788 7.7788 9.2788 8.7788 7.0468 9.6448 7.0468 6.1808 7.2788 8.7788 6.1808 5.3147 7.9128 10.5109 9.6448 11.3769 10.5109 11.3769 3.5827 12.9067 3.4782 2.5 2 7.1962 7.8865 9.7538 9.7538 8.9909 9.3894 7.0468 7.2588 7.6574 6.5793 5.7822 6.8039 6.8039 9.3614 8.6712 5.7822 6.5793 5.1027 4.7042 7.3759 10.5109 9.1079 10.5109 13.3676 13.3676 3.9389 2.2478 1.3834 -2.2648 -2.3581 3.9672 -0.7648 2.0399 0.4305 -3.1308 -1.3988 0.7352 -1.7648 2.2352 2.2352 3.1012 1.2352 -0.7648 1.7352 -1.7648 -0.2648 3.1012 3.9672 -2.2648 -0.7648 -0.2648 2.2352 0.7352 1.7352 0.2352 0.7352 -2.7648 1.2352 -3.7593 -3.9672 -3.1012 2.0231 1.6246 2.7027 3.4998 0.6526 1.3429 -0.1448 -2.3474 -1.6572 0.2101 0.2101 3.4998 2.7027 4.1793 4.5778 -2.7398 -2.7398 -0.1822 -0.8725 1.0452 2.8552 0.4252 -0.3848 0.8205 1.6499 -4.1742 -4.5336 -3.0364 8 8 8 8 8 8 8 8 8 8 8 2 2 16 16 24 25 26 27 29 31 32 29 33 24 25 26 27 28 28 31 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000003C488000000000004801C000001E04104000000F04E5D807B00F82C0040A8C02215210704309902028104888990E88881D2632A4B11BA6302224D611AEA807B4D0F20FA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(1,3-benzodioxol-5-yl)tetrahydropyran-4-yl]methyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(1,3-benzodioxol-5-yl)-4-oxanyl]methyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(1,3-benzodioxol-5-yl)tetrahydropyran-4-yl]methyl]-1-(2-thienylsulfonyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N2O6S2/c26-22(17-5-9-25(10-6-17)33(27,28)21-2-1-13-32-21)24-15-23(7-11-29-12-8-23)18-3-4-19-20(14-18)31-16-30-19/h1-4,13-14,17H,5-12,15-16H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CZWDBUKMPVPDSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.13887896 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NCC2(CCOCC2)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=CS5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NCC2(CCOCC2)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=CS5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.13887896 33 0 0 0 0 0 0 0 1 -1