23663985 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 16 11 8 8 8 8 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 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 8 -1 1 1 1 1 2 3 3 4 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 32 32 33 34 34 34 5 6 14 21 8 20 22 20 31 35 35 57 58 59 60 61 62 63 64 23 45 31 34 54 17 18 19 20 36 37 38 39 40 41 42 43 44 24 25 26 27 28 29 26 46 27 47 48 49 30 31 32 50 33 51 33 52 53 35 55 56 2 2 1 1 7 1 1 2 2 1 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 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 10.0021 3.0739 13.4662 12.6002 9.5021 10.5021 7.404 3.9399 4.8059 0.5369 9.4045 9.4045 9.4045 9.136 6.538 14.3322 15.1982 13.8322 14.8322 13.4662 10.8681 12.6002 9.136 10.8681 11.7341 11.7341 12.6002 8.27 10.0021 8.27 7.404 10.0021 9.136 5.672 4.8059 15.5082 15.7352 14.8882 14.3691 13.5222 13.2953 14.2953 15.1422 15.3691 8.5991 10.3312 11.7341 11.7341 13.1371 10.539 7.7331 10.539 9.136 6.538 6.0705 5.2734 1.0739 0 9.9414 8.8676 9.9414 8.8676 9.9414 8.8676 4.12 2.12 6.12 7.62 4.986 3.254 3.62 2.62 1.12 8.0115 11.023 13.523 16.023 3.62 2.12 7.62 8.12 8.486 6.754 7.12 4.62 5.62 2.62 5.62 4.12 6.12 4.62 2.12 2.12 1.12 2.62 1.12 0.62 2.62 2.12 7.5831 8.43 8.6569 8.796 9.023 8.176 6.444 6.217 7.064 3.93 5.93 3.5 6.74 4.31 2.43 0.81 0.81 0 1.5 3.095 3.095 8.3215 8.3215 11.333 11.333 13.833 13.833 16.333 16.333 8 8 8 8 8 8 8 8 8 8 8 8 21 21 22 22 23 23 24 25 28 29 30 32 24 25 26 27 28 29 26 27 30 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C20400000000000000000000000000000000000306000000000000000014000001E04104800000E0CC1D80432CF82C00402880225D25870C208102422000888998E6CC80E263A84F5BB863BA8E4D61198E9C798C8008E00800000000200000100000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[[2-[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonylamino]phenyl]-oxomethyl]amino]acetate;tetrahydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]carbonylamino]ethanoate;tetrahydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[2-[(4-pivaloyloxyphenyl)sulfonylamino]benzoyl]amino]acetate;tetrahydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLHREJBSQUSUCW-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.13897520 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H29N2NaO11S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.13897520 35 0 0 0 0 0 0 0 6 -1