3629536 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 16 16 16 8 8 8 8 8 7 7 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 2 2 3 3 4 4 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 24 24 26 27 5 6 9 13 13 22 16 25 17 25 14 25 11 14 26 27 12 15 16 28 20 19 18 29 17 18 30 23 24 21 31 22 32 33 26 34 27 35 36 37 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 4.4487 3.4782 8.859 8.859 3.9487 4.9487 4.4487 10.4426 5.3147 7.9128 6.1808 7.0468 3.5827 5.3147 6.1808 7.9128 7.9128 7.0468 6.1808 2.6691 2 2.5 6.1808 7.0468 9.4426 7.0468 7.9128 7.0468 5.6438 7.0468 2.5402 1.3834 2.2478 5.6438 7.0468 7.0468 8.4497 -0.8988 -2.3933 -0.5941 -2.2035 -0.0328 -1.7648 1.1012 -1.3988 -0.3988 2.1012 -0.8988 -0.3988 -1.3988 0.6012 -1.8988 -0.8988 -1.8988 -2.3988 1.1012 -0.992 -1.7352 -2.6012 2.1012 0.6012 -1.3988 2.6012 1.1012 0.2212 -2.2088 -3.0188 -0.3856 -1.6704 -3.1676 2.4112 -0.0188 3.2212 0.7912 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 10 10 11 11 12 13 15 16 17 19 19 20 21 23 24 13 22 16 25 17 25 26 27 12 15 16 20 18 17 18 23 24 21 22 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 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 00000371C07B38006000000000000000000000000001224000003C400000000000004801F000001E04004000000C0CC5DA04BCCF9208140AAC0235775C70C389B0352A3048D83B3E6CD80C2672E4B59B84332C64C411E8E987B440000A00400000200020000080000040004000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonyl-4-pyridinecarboxamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpyridine-4-carboxamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(2-oxidanylidene-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonyl-pyridine-4-carboxamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(2-keto-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)isonicotinamide InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C17H10N2O5S3/c20-16(11-5-7-18-8-6-11)19(27(22,23)15-2-1-9-25-15)12-3-4-13-14(10-12)26-17(21)24-13/h1-10H InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 TXJRBHZSQMPBRL-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 2012.02.08 417.975184 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C17H10N2O5S3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 418.4667 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CSC(=C1)S(=O)(=O)N(C2=CC3=C(C=C2)OC(=O)S3)C(=O)C4=CC=NC=C4 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CSC(=C1)S(=O)(=O)N(C2=CC3=C(C=C2)OC(=O)S3)C(=O)C4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 156 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 417.975184 27 0 0 0 0 0 0 0 1 1