1305976 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 35 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 2 2 2 2 3 3 4 4 7 8 9 9 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 21 21 21 20 5 6 9 12 12 20 13 21 10 10 11 22 15 13 14 18 16 15 23 17 17 24 26 19 25 20 27 28 29 30 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 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 8.9073 5.4641 7.2437 2.866 4.9641 5.9641 6.3301 7.1962 4.5981 6.3301 4.5981 6.3301 3.732 5.4641 5.4641 3.732 4.5981 6.4347 7.4128 7.9128 2 4.0611 6.001 3.1951 5.9739 4.5981 7.665 1.69 1.4631 2.31 2.1307 1.3988 1.4921 -0.1012 2.2648 0.5328 -3.1012 -1.6012 0.8988 -2.1012 -0.1012 1.8988 -0.6012 -0.6012 -1.6012 -1.6012 -2.1012 2.8933 3.1012 2.2352 -0.6012 1.2088 -0.2912 -1.9112 3.3082 -2.7212 3.6676 -0.0643 -0.9112 -1.1382 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 12 13 14 15 16 18 19 12 20 13 14 18 16 15 17 17 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C073380060100000000000000000000000012000000030000000000000000001C000001E0454400001280C81D00232C78050440A850024424370C30990202A14688818076CAA0E2622A4F1DB81302064D01128EA17B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-bromo-N-(2-methoxy-5-nitro-phenyl)thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-bromo-N-(2-methoxy-5-nitrophenyl)-2-thiophenesulfonamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-bromo-N-(2-methoxy-5-nitrophenyl)thiophene-2-sulfonamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-bromanyl-N-(2-methoxy-5-nitro-phenyl)thiophene-2-sulfonamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5-bromo-N-(2-methoxy-5-nitro-phenyl)thiophene-2-sulfonamide InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C11H9BrN2O5S2/c1-19-9-3-2-7(14(15)16)6-8(9)13-21(17,18)11-5-4-10(12)20-11/h2-6,13H,1H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 IGCFULXWGLABSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 391.913625 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H9BrN2O5S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 393.23356 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=C(C=C(C=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=C(S2)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=C(C=C(C=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=C(S2)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 138 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 391.913625 21 0 0 0 0 0 0 0 1 1