32778 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 16 8 8 8 8 8 7 7 7 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 1 1 2 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 31 31 31 3 4 9 19 18 27 11 30 8 16 17 18 44 18 45 24 27 54 28 13 14 32 33 15 34 35 16 36 37 17 38 39 40 41 42 43 22 23 21 25 26 24 46 47 25 48 26 49 50 51 52 53 28 29 30 55 31 56 57 58 2 2 1 1 2 2 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 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 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 8.7788 8.7788 9.2788 8.2788 5.3147 2 10.5109 10.5109 9.6448 4.4487 2.6691 10.0109 11.0109 9.3874 11.6344 9.6099 11.4118 9.6448 7.9128 6.1808 5.3147 7.0468 7.9128 5.3147 6.1808 7.0468 4.4487 3.5827 3.4782 2.5 2.0933 10.1488 9.4523 11.5695 10.8729 9.0008 8.8288 12.193 12.0209 8.9899 9.472 11.5498 12.0318 11.0478 10.1818 5.1027 4.7042 7.0468 8.4497 5.5268 5.9253 5.6438 7.0468 3.9118 3.9389 1.5269 1.8411 2.6597 0.9627 2.9627 0.0966 1.8287 -4.0373 -4.3737 3.9627 2.9627 1.4627 -2.5373 -3.6306 6.1533 6.1533 5.3715 5.3715 4.3966 4.3966 2.4627 0.4627 -0.5373 -1.0373 0.9627 -0.5373 -2.0373 0.4627 -1.0373 -3.5373 -4.0373 -5.0319 -5.2398 -6.1533 6.7578 6.4223 6.4223 6.7578 5.8562 5.1025 5.1025 5.8562 4.3966 3.7921 3.7921 4.3966 2.6527 1.1527 -0.4547 -1.145 1.5827 -0.8473 -2.6199 -1.9297 0.7727 -1.6573 -2.2273 -5.4467 -5.9011 -6.7197 -6.4055 8 8 8 8 8 8 8 8 8 8 8 6 6 11 19 19 20 20 22 23 28 29 11 30 28 22 23 25 26 25 26 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80040000000000000000000000000016000000030000000058000000001C000001E041C4000000C0CC1DE04338592F20002A903A5725270C200102622003EB8B9BE6CDA08663A80959394318876961888C9C73F80800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[[(1-azepanylamino)-oxomethyl]sulfamoyl]phenyl]ethyl]-5-methyl-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKUDBRCEOBOWLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.17329015 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H27N5O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.17329015 31 0 0 0 0 0 0 0 1 -1