56370778 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 16 16 8 8 8 7 7 7 7 7 7 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 2 2 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 12 13 13 13 15 15 16 16 16 16 18 18 19 19 19 20 20 20 21 21 23 24 24 25 25 25 26 26 27 28 28 28 3 4 6 18 22 28 29 14 37 14 15 17 22 25 11 17 23 29 51 22 13 14 30 31 15 32 33 34 35 17 19 20 36 21 24 38 39 40 41 42 43 23 44 26 27 45 46 47 48 27 49 50 29 52 53 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 8.6291 6.031 9.6291 7.6291 7.7631 8.6291 10.4087 4.2514 4.0823 6.897 5.0604 9.5996 10.5778 9.4951 11.0778 2.5878 3.5823 8.6291 2 2.181 7.7631 5.165 7.7631 9.4951 4.0435 8.6291 9.4951 6.031 6.897 9.5348 8.9796 11.1442 10.3862 11.4926 11.5794 1.9712 8.0922 1.4984 1.6356 2.5016 2.7474 1.9289 1.6146 7.2261 10.032 4.65 3.9146 3.4371 8.6291 10.032 6.3601 5.819 5.4204 2.25 -3.25 2.25 2.25 -2.25 3.25 3.3433 -3.3433 -4.9524 -0.75 -4.7445 4.7445 4.9524 3.75 4.0864 -3.9819 -4.0864 1.25 -4.7909 -3.0683 0.75 -3.75 -0.25 0.75 -2.3651 -0.75 -0.25 -2.25 -1.75 5.3611 4.7445 5.2046 5.5421 3.6257 4.4508 -3.9171 3.56 -4.4265 -5.2925 -5.1553 -2.8162 -2.5019 -3.3205 1.06 1.06 -2.2362 -1.7587 -2.494 -1.37 -0.56 -0.44 -1.6674 -2.3577 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 18 18 21 23 24 26 17 22 11 17 22 21 24 23 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00060000000000000000000000000016200000030000000000000000001C000001E04184000000D08C5D304B3D187CC100AAA0027727470D2D01B6102B01DC818386488882822C0999184200C609C02C8C8071000000000000000200000000000000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(3,4-dihydro-2<I>H</I>-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)thio]-N-[3-(1-pyrrolin-2-ylsulfamoyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24N6O3S2/c1-12(2)17-21-22-18(24(17)3)28-11-16(25)20-13-6-4-7-14(10-13)29(26,27)23-15-8-5-9-19-15/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,19,23)(H,20,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KBZIEBUGDKWKEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.13513100 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H24N6O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NN=C(N1C)SCC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=NCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NN=C(N1C)SCC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=NCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.13513100 29 0 0 0 0 0 0 0 1 -1