772123 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 16 8 8 8 7 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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 5 11 15 21 6 7 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 13 14 17 16 33 15 18 16 34 19 35 20 36 20 37 38 22 39 40 41 42 43 2 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 2 2 1 1 1 1 1 2 1 1 1 1 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 3 2 4 3 3 2.134 3.866 2.134 3.866 3 3 3.866 2.134 3.866 3 2.134 4.76 4.76 5.666 5.666 2.134 2.134 1.9219 1.5234 4.4766 4.0781 1.5234 1.9219 4.0781 4.4766 2.6015 3.3985 1.597 1.597 4.7528 4.7528 6.2018 6.2018 1.5234 1.9219 2.754 2.134 1.514 -1.25 -1.25 -1.25 2.75 -2.25 -2.75 -2.75 -3.75 -3.75 -4.25 -0.25 0.25 0.25 1.25 1.75 1.25 -0.2847 1.7847 0.2292 1.2708 3.25 4.25 -2.1674 -2.8577 -2.8577 -2.1674 -3.6423 -4.3326 -4.3326 -3.6423 -4.725 -4.725 -0.06 1.56 -0.9046 2.4046 -0.0829 1.5829 3.3577 2.6674 4.25 4.87 4.25 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 14 15 17 18 19 12 13 14 17 16 15 18 16 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30004000000000000000000000000000000000003C6080000000000000C15000001E04004000000C04E1D8063207C20004028002204200704208102020000888180E08880C262284B11A863820A4C01188A80790C0B00E80800180001C00000100030000380000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-ethoxy-1-naphthyl)sulfonyl]piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-ethoxy-1-naphthalenyl)sulfonyl]piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-ethoxy-1-naphthyl)sulfonyl]piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO3S/c1-2-21-16-10-11-17(15-9-5-4-8-14(15)16)22(19,20)18-12-6-3-7-13-18/h4-5,8-11H,2-3,6-7,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XQQSBPQOCBCEJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.12421471 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.12421471 22 0 0 0 0 0 0 0 1 1