53465491 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 62 63 64 65 66 16 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 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 1 1 1 1 1 1 2 2 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 28 28 29 29 30 30 31 32 32 32 3 4 6 23 22 32 8 10 14 16 18 9 10 11 33 9 12 34 35 36 37 38 13 39 40 13 41 42 43 44 15 45 46 20 21 17 22 47 19 48 49 19 50 51 52 53 25 54 26 55 56 57 27 28 25 26 27 58 59 29 30 60 31 61 31 62 63 64 65 66 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 9 11 10 33 2 1 8 5 12 9 34 2 1 16 6 17 22 47 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 62 63 64 65 66 6.2131 5.0192 5.347 7.0791 10.7131 6.7131 11.8532 12.112 12.5898 10.4542 13.8864 13.333 14.1621 10.2131 9.2131 6.3063 7.0495 7.7076 7.9155 8.7131 8.7131 5.3282 5.7131 7.2131 7.7131 7.7131 6.2131 4.7131 5.7131 4.2131 4.7131 4.041 11.6332 12.332 12.272 13.2029 9.8603 10.2593 13.8915 14.5007 13.7389 12.9164 14.7369 14.4531 10.7957 10.1054 5.9161 6.5887 7.4139 8.3242 7.7076 8.1677 8.5052 9.0231 9.0231 5.3065 4.7142 7.4031 7.4031 4.4031 6.0231 3.5931 4.4031 3.9121 3.4346 4.1699 -0.2742 2.6644 0.2258 -0.7742 -1.1402 0.5918 0.3345 -0.6314 1.3172 -0.1743 0.0234 -1.4971 -0.9379 -2.0062 -2.0062 1.5054 2.1745 0.6964 1.6745 -1.1402 -2.8723 1.7133 -1.1402 -2.0062 -1.1402 -2.8723 -2.0062 -1.1402 -2.8723 -2.0062 -2.8723 2.8723 1.1556 -1.4524 1.8495 1.4091 -0.3521 0.4143 0.6434 0.1072 -1.9658 -1.9562 -0.7056 -1.4853 -2.2183 -2.6168 1.0236 2.5894 2.6761 0.6316 0.0764 2.2409 1.4829 -0.6033 -3.4092 1.0937 1.627 -0.6033 -3.4092 -0.6033 -3.4092 -2.0062 -3.4092 2.2658 3.0012 3.4787 6 5 8 8 6 8 8 8 8 8 8 8 8 8 8 7 8 15 15 16 20 21 23 23 24 24 27 28 29 30 33 34 20 21 22 25 26 27 28 25 26 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 715 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3000400000000000000000000000000162C000003060C0000580000000014000001E04004000000D28E1D806320183000402800220420070C200102000000888180804880A20228091118520086480009888079090C00EC0000000000400008000008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-6-[[4-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-6-[[4-[2-[[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]sulfonyl]phenyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,5<I>S</I>)-6-[[4-[2-[(2<I>S</I>)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-6-[[4-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-6-[[4-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-6-[4-[2-[(2S)-2-(methoxymethyl)pyrrolidino]sulfonylphenyl]benzyl]-6-azabicyclo[3.2.1]octane InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H34N2O3S/c1-31-19-24-8-5-15-28(24)32(29,30)26-10-3-2-9-25(26)22-13-11-20(12-14-22)17-27-18-21-6-4-7-23(27)16-21/h2-3,9-14,21,23-24H,4-8,15-19H2,1H3/t21-,23+,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCPVABYAOIIKAL-NHTMILBNSA-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 2021.05.07 454.22901412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H34N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1CCCN1S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4CC5CCCC4C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC[C@@H]1CCCN1S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4C[C@@H]5CCC[C@H]4C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.22901412 32 3 3 0 0 0 0 0 1 -1