46903953 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 35 16 9 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 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 2 2 3 4 4 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 31 26 5 6 8 16 29 11 17 18 55 12 14 13 20 22 11 12 15 32 13 33 34 35 36 37 18 19 38 39 40 41 17 21 23 42 43 44 45 46 25 47 48 24 49 50 51 52 26 53 26 54 27 28 29 56 30 57 31 31 58 59 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 10 11 15 12 32 2 1 11 4 10 13 33 1 1 14 8 19 18 38 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 57 58 59 6.2224 9.574 2 7.3435 10.4978 9.9566 12.4566 9.9566 6.0532 8.6501 7.7262 9.574 7.0191 10.9566 8.6501 8.6501 7.7262 11.4566 11.4566 5.3461 8.802 5.7944 6.8902 7.9805 4.3801 7.0181 3.673 4.1213 2.7071 3.1554 2.4483 9.1656 7.1181 10.1887 9.6549 7.527 6.7571 10.6466 9.2701 8.6501 8.0301 11.5643 10.874 10.9197 11.7666 11.9936 5.8539 5.084 9.3775 5.1955 5.6339 6.3932 6.3201 8.0638 12.7666 3.8335 4.5597 2.9949 1.8494 -3.0802 -0.8195 3.0802 0.1044 -1.2022 -1.7434 0.9704 0.1044 1.4765 1.4109 1.0283 1.0283 1.7354 0.1044 2.4109 -1.2022 -0.8195 0.9704 -0.7616 2.1836 -2.2327 0.5106 -1.4408 -2.8731 1.9248 -2.4745 2.6319 0.9589 2.3731 0.7001 1.4072 1.7554 0.9073 1.1092 1.643 2.091 2.2973 -0.4326 2.4109 3.0309 2.4109 1.581 1.1825 -1.0716 -1.2986 -0.4516 2.5393 2.7456 -2.4633 0.6711 -0.0883 0.3502 -1.1969 -3.4875 1.5073 3.2308 0.5205 0.1012 1.2467 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 16 16 17 21 23 24 25 25 27 28 29 30 15 13 19 17 21 23 24 26 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 679 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900401000000000000000000000000000000000306000000000160000014000001F0440480001AD3CE1D80E320783000602800220420070C2081020200408881A0E0CA80E362284B11B877828E6C01198AA1790C0000E00010000800020000002000100004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(4S,5S)-8-bromo-5-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(4S,5S)-8-bromo-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[(4<I>S</I>,5<I>S</I>)-8-bromo-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3<I>H</I>-6,1&lambda;<SUP>6</SUP>,2-benzoxathiazocin-2-yl]propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(4S,5S)-8-bromo-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(4S,5S)-8-bromanyl-5-[[(3-fluorophenyl)methyl-methyl-amino]methyl]-4-methyl-1,1-bis(oxidanylidene)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(4S,5S)-8-bromo-5-[[(3-fluorobenzyl)-methyl-amino]methyl]-1,1-diketo-4-methyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-8-7-18(23)10-20(22)30-21(15)13-25(3)12-17-5-4-6-19(24)9-17/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKQPQQIDJYHFHG-CKJXQJPGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.09372 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28BrFN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)OC1CN(C)CC3=CC(=CC=C3)F)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.09372 31 3 3 0 0 0 0 0 1 -1