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1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 11 12 16 13 43 2 1 12 3 14 11 44 2 1 15 8 25 26 49 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 67 68 69 70 71 72 73 74 75 76 77 78 10.8991 9.3683 6.6115 6.8186 8.6774 10.2922 8.4445 7.1938 8.9856 5.0363 8.3186 7.6115 8.0598 7.9942 7.4526 9.2846 5.2455 6.1115 4.3795 6.1115 4.3795 3.6425 5.2455 4.0476 8.4185 6.7455 9.5944 5.7041 3.4695 2.6144 5.2616 3.4527 9.751 3.4614 2 4.3635 2.422 9.1423 10.7425 9.5249 11.1251 10.5164 8.4791 7.2671 8.2203 8.6798 8.0212 7.3889 6.8537 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 9.1025 9.9718 10.0863 5.2427 6.1182 6.1656 2.9362 2.3683 5.802 3.7119 2.9233 1.3836 4.3659 2.0599 9.2762 8.5276 11.1199 9.1475 11.7398 5.099 1.4035 -0.5748 -1.7337 -4.9385 1.0208 1.7862 -2.7478 0.4796 -3.9127 -1.2819 -0.5748 -2.2478 0.3491 -3.7138 -1.0231 -2.9408 -2.4408 -2.4408 -1.4408 -1.4408 -3.1079 -0.9408 -4.0157 -3.9726 -4.4209 -0.3138 -4.657 -0.934 -2.9847 0.1007 -4.8632 2.3274 0.1076 -3.8182 0.6284 -4.7638 3.1207 2.4579 4.0446 3.3818 4.1751 -0.683 -0.0593 -2.8467 -2.2478 0.9685 0.4833 -3.5533 -1.622 -0.8626 -0.4242 -1.9778 -1.7508 -3.9186 -3.355 -3.9825 -4.8593 -4.8593 -0.6912 -0.8056 0.0637 -5.071 -5.1184 -4.2429 -1.2502 -2.4156 0.4044 -5.4264 0.4155 -3.7516 1.2484 -5.2671 -5.099 3.0398 1.966 4.5365 3.4627 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 15 17 19 21 21 22 22 23 24 29 30 31 32 33 33 34 35 38 39 40 41 17 24 16 14 26 19 22 23 29 24 30 31 32 34 35 36 37 38 39 36 37 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371F07F38004400000000000000000000000001600000003060C000000000005801F400001E06004800000D3EE1DE2632C1F30C1602A80325725470C2803027072008D839B86ED80A76F2C1B7B997710866C601D8E90798D9F39E80020000001200000004000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[[(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-<I>N</I>-[[(10<I>R</I>,11<I>S</I>)-13-[(2<I>R</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.0<SUP>2,7</SUP>.0<SUP>17,22</SUP>]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-<I>N</I>-methylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-N-[[(10R,11S)-11,16-dimethyl-14-oxidanylidene-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[[(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-14-keto-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJARKWPJXPJMID-KERYWQKISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.2064201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H36ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.2064201 42 3 3 0 0 0 0 0 1 -1