41170177 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 16 16 8 8 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 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 8 1 1 1 1 1 2 2 3 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 27 27 29 29 30 30 31 32 32 4 5 10 23 23 31 18 26 32 28 32 12 13 21 33 14 15 18 19 20 16 17 18 34 14 35 36 15 37 38 39 40 41 42 19 43 44 20 45 46 47 48 49 50 22 51 52 24 25 29 26 53 27 54 28 28 55 30 56 31 57 58 59 60 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 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 4.5388 2.9511 9.0388 4.5388 4.5388 14.4492 14.4492 10.0388 9.0388 5.5388 7.5388 9.0388 10.5388 8.5388 10.0388 7.0388 7.0388 8.5388 6.0388 6.0388 10.9049 11.7709 3.5388 12.6369 11.7709 13.5029 12.6369 13.5029 2.9511 2 2 15.0328 10.0388 7.8488 9.1465 8.4562 11.0138 11.0138 8.0639 8.0639 9.9312 10.6215 7.6214 6.9312 6.9312 7.6214 6.1465 5.4562 5.4562 6.1465 11.3034 10.5063 12.6369 11.234 12.6369 3.1426 1.4984 1.4984 15.4936 15.4936 -1.299 -2.1081 -2.1651 -2.299 -0.299 1.6038 -0.0057 1.299 -0.433 -1.299 -1.299 1.299 0.433 0.433 -0.433 -0.433 -2.1651 -1.299 -0.433 -2.1651 1.799 1.299 -1.299 1.799 0.299 1.299 -0.201 0.299 -0.49 -0.799 -1.799 0.799 2.299 -0.7621 1.9096 1.5111 0.0345 0.8315 0.8315 0.0345 -1.0436 -0.6451 -0.221 0.1776 -2.7756 -2.3771 0.1776 -0.221 -2.3771 -2.7756 2.274 2.274 2.419 -0.011 -0.821 0.0996 -0.4346 -2.1635 0.3843 1.2138 8 8 8 8 8 8 8 8 8 8 8 2 2 22 22 23 24 25 26 27 29 30 23 31 24 25 29 26 27 28 28 30 31 1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 760 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000003C588000000000004801C000001E04104000000D04C5D807B00F83C0040A8C0221521070C309902028104888990E8C881D6632A4B11BB4302A64D611AEA807B4D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(2-thienylsulfonyl)-4-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-(1-thiophen-2-ylsulfonyl-4-piperidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-piperonylpiperazin-4-ium-1-yl)-[1-(2-thienylsulfonyl)-4-piperidyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O5S2/c26-22(18-5-7-25(8-6-18)32(27,28)21-2-1-13-31-21)24-11-9-23(10-12-24)15-17-3-4-19-20(14-17)30-16-29-19/h1-4,13-14,18H,5-12,15-16H2/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JEICRLCKZAAQRR-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.14703835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N3O5S2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)N2CC[NH+](CC2)CC3=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)N2CC[NH+](CC2)CC3=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 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.14703835 32 0 0 0 0 0 0 0 1 -1