26983136 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 17 16 16 8 8 8 8 8 8 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 8 -1 13 1 1 2 2 2 2 3 3 3 3 8 9 10 10 11 11 12 12 13 14 14 14 14 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 4 5 10 20 6 7 12 25 13 13 18 42 18 19 22 45 29 15 16 32 33 17 34 35 18 36 37 19 38 39 40 41 21 23 22 43 24 26 44 26 46 27 28 47 29 48 30 49 31 31 50 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 8.1906 5.6906 6.1906 6.5567 4.8246 5.3246 7.0567 6.6906 5.1906 5.1906 3.7568 5.6906 6.1906 2.7818 2 3.7568 2 4.1906 2.7818 6.1906 5.6906 6.1906 7.1906 7.1906 6.6906 7.6906 6.1906 7.6906 6.6906 8.1906 7.6906 3.0508 2.2971 1.731 1.3955 4.3612 3.7568 1.3955 1.731 2.2971 3.0508 5.5006 5.0706 7.5006 5.0706 7.5006 8.3106 5.5706 8.0006 8.8106 -4.4589 3.3354 -0.9948 3.8354 2.8354 -1.4948 -0.4948 -5.3249 -4.4589 4.2014 3.3004 -0.1287 -4.4589 5.3249 4.7014 5.1024 3.7014 4.2014 3.0779 2.4693 1.6033 0.7373 2.4693 0.7373 -1.8608 1.6033 -2.7268 -1.8608 -3.5928 -2.7268 -3.5928 5.8835 5.7114 5.26 4.5634 5.2403 5.7224 3.8394 3.1428 2.6913 2.5193 4.7383 1.6033 3.0063 -0.1287 0.2004 1.6033 -2.7268 -1.3238 -2.7268 8 8 8 8 8 8 8 8 8 8 8 8 20 20 21 22 23 24 25 25 27 28 29 30 21 23 22 24 26 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 878 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800640000000000000000000000000000000000306000000400000000014000001C0614400000080AC1502431C182504002A10026626770C2001120070028881830668A08202281939180200460900008C8071000000000020000200000100004000040000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-3-nitro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-3-nitro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-3-nitro-<I>N</I>-[3-(3,4,5,6-tetrahydro-2<I>H</I>-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-3-nitro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloranyl-3-nitro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-3-nitro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H19ClN4O6S2/c19-16-9-8-15(12-17(16)23(24)25)30(26,27)21-13-5-4-6-14(11-13)31(28,29)22-18-7-2-1-3-10-20-18/h4-6,8-9,11-12,21H,1-3,7,10H2,(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RGAQBVAEZDSITC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.0434544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H19ClN4O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.0434544 31 0 0 0 0 0 0 0 1 -1