50915159 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 35 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 28 28 29 29 30 30 31 31 33 23 3 4 5 10 27 7 12 13 25 26 9 25 26 49 50 32 14 34 35 15 17 20 21 16 36 18 19 22 37 22 32 28 29 23 38 24 39 40 27 27 41 42 43 30 44 31 45 33 46 33 47 48 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 3 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 10.6603 10.6603 10.6603 11.6603 9.6602 6.3301 6.3301 5.8301 6.8301 10.6603 2 7.1962 5.4641 8.0622 5.4641 4.5981 4.5981 3.732 4.5981 8.9282 8.0622 3.732 9.7942 8.9282 5.5211 7.1391 9.7942 5.4641 3.732 5.4641 3.732 2.866 4.5981 7.5947 6.7976 6.001 4.5981 8.9282 7.5252 3.1951 8.9282 4.9315 7.7288 6.001 3.1951 6.001 3.1951 4.5981 11.1972 10.1233 -0.095 -3.095 -2.095 -3.095 -3.095 -0.595 -1.595 -3.1338 -3.1338 -4.095 1.905 -0.095 -0.095 -0.595 0.905 1.405 -0.595 0.905 2.405 -0.095 -1.595 -0.095 -0.595 -2.095 -2.1828 -2.1828 -1.595 2.905 2.905 3.905 3.905 1.405 4.405 0.3799 0.3799 1.215 -1.215 0.525 -1.905 -0.405 -2.715 -1.9912 -1.9912 2.595 2.595 4.215 4.215 5.025 -4.405 -4.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 13 13 14 14 15 16 17 18 19 19 20 21 23 24 28 29 30 31 25 26 9 25 26 15 17 20 21 16 18 22 22 28 29 23 24 27 27 30 31 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BB0004010000000000000000000000001600000003060C000000000000001D400001E0058400001AC0CC1980435D686081000B20624436430B2040B31A2841DC8000E6CA888AE22C0919384300864C011C8CA1F90D0C20EA800005000100400500000A000200800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sulfamic acid [2-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromo-4-[[4-cyano-3-phenyl-<I>N</I>-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromanyl-4-[[(4-cyano-3-phenyl-phenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sulfamic acid [2-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17BrN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZDSTRMMZUQXCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.02662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17BrN6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC(=C(C=C3)OS(=O)(=O)N)Br)N4C=NN=C4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC(=C(C=C3)OS(=O)(=O)N)Br)N4C=NN=C4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.02662 33 0 0 0 0 0 0 0 1 -1