46903334 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 35 16 16 8 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 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 2 2 3 3 3 3 4 4 7 7 10 10 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 29 29 30 30 31 32 32 33 34 34 34 28 5 6 11 19 8 9 12 26 14 20 21 56 31 34 15 17 16 24 14 15 18 35 16 36 37 38 39 40 21 22 41 42 43 44 20 23 25 45 46 47 48 49 27 50 51 52 53 28 54 29 30 28 55 31 57 32 58 33 33 59 60 61 62 63 1 2 2 1 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 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 13 14 15 18 35 1 1 14 4 13 16 36 1 1 17 11 22 21 41 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 60 61 62 63 5.2565 8.608 4.3801 6.3776 9.5319 8.9907 11.4907 3.673 5.0872 3.4836 8.9907 5.0872 7.6842 6.7603 8.608 6.0532 9.9907 7.6842 7.6842 6.7603 10.4907 10.4907 7.836 4.8284 5.9242 3.673 7.0146 6.0522 3.9318 2.7071 3.2247 2 2.2588 2.7765 8.1997 6.1522 9.2227 8.689 6.561 5.7912 9.6807 8.3042 7.6842 7.0642 10.5984 9.9081 9.9538 10.8007 11.0277 8.4115 4.2296 4.668 5.4273 5.3542 7.0978 11.8007 4.5307 2.5466 1.4011 1.8204 3.2149 2.338 2.338 -4.6585 -2.3978 0.6054 -1.4739 -2.7805 -3.3217 -0.6079 -0.1018 1.3125 3.9514 -1.4739 -0.1018 -0.1674 -0.55 -0.55 0.1571 -1.4739 0.8326 -2.7805 -2.3978 -0.6079 -2.34 -3.811 -1.0677 -3.0191 1.3125 -4.4514 -4.0528 2.2784 1.0536 2.9855 1.7608 2.7267 4.6585 0.1771 -0.671 -0.4691 0.0647 0.5127 0.719 -2.0109 0.8326 1.4526 0.8326 0.0027 -0.3958 -2.65 -2.8769 -2.03 -4.0416 -0.9072 -1.6666 -1.2282 -2.7752 -5.0658 -0.071 2.4388 0.4548 1.6003 3.1651 5.0969 5.0969 4.2201 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 13 14 17 19 19 20 23 25 26 26 27 29 30 31 32 18 16 22 20 23 25 27 28 29 30 28 31 32 33 33 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 877 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800601000000000000000000000000000000000306000000000160000014000001E0440480001AD3CE1D00632078200060280002042007042081020200408881A0E08A80E362284B11A877820A6C01198AA178040000800010004800020000002000900004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(4R,5S)-8-bromo-2-[(1S)-2-hydroxy-1-methyl-ethyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[(4<I>R</I>,5<I>S</I>)-8-bromo-2-[(2<I>S</I>)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3<I>H</I>-6,1&lambda;<SUP>6</SUP>,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-<I>N</I>-methylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(4R,5S)-8-bromanyl-4-methyl-1,1-bis(oxidanylidene)-2-[(2S)-1-oxidanylpropan-2-yl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(4R,5S)-8-bromo-2-[(1S)-2-hydroxy-1-methyl-ethyl]-1,1-diketo-4-methyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-9-8-17(23)10-20(22)32-21(15)13-24(3)33(27,28)19-7-5-6-18(11-19)31-4/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SATNWOHXJJUOIC-VWKPWSFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.05996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H29BrN2O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.5 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)S(=O)(=O)C3=CC=CC(=C3)OC)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)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.05996 34 3 3 0 0 0 0 0 1 -1