2813203 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 16 8 8 8 8 7 7 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 2 2 3 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 4 5 6 14 18 19 13 8 29 12 13 32 9 13 22 10 23 24 11 25 26 12 27 28 30 31 17 20 16 17 18 19 33 34 35 21 36 37 21 38 39 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 8 6 9 13 22 3 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 5.9356 9.4799 3.5263 5.4356 6.4356 5.0695 2.4217 4.2035 4.2782 3.5452 2.5564 2.0564 3.3773 6.8016 8.5336 9.4799 7.6676 8.5336 10.0635 6.8016 7.6676 4.7517 4.5883 4.8707 3.3187 4.0575 1.9639 2.6027 5.0695 1.5441 1.6019 2 10.0172 9.2288 7.6676 10.5243 10.5243 6.2647 7.6676 0.2239 -1.5808 1.7761 -0.6421 1.09 0.7239 0.4925 0.2239 -0.7733 -1.4534 -1.3044 -0.4384 0.7872 -0.2761 -0.2761 0.0287 0.2239 -1.2761 -0.7761 -1.2761 -1.7761 -0.0658 -1.3102 -0.5905 -2.0306 -1.8027 -1.4872 -1.9227 1.3439 -0.0891 -0.8601 0.947 0.3379 0.5956 0.8439 -1.1908 -0.3613 -1.5861 -2.3961 3 8 8 8 8 8 8 8 14 14 15 15 18 20 6 17 20 17 18 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733800400000000000000000000000000120000000300000000580000048010000001E04104000000C2CE1D806300782C004028802215210704208102020000888998E08880C663284B11A963820A4D61188A80798C8A00E00800080000800000100010000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-oxoazepan-3-yl)-2,3-dihydrobenzofuran-5-sulfonamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-oxo-3-azepanyl)-2,3-dihydrobenzofuran-5-sulfonamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-oxoazepan-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-oxidanylideneazepan-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(2-ketoazepan-3-yl)coumaran-5-sulfonamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H18N2O4S/c17-14-12(3-1-2-7-15-14)16-21(18,19)11-4-5-13-10(9-11)6-8-20-13/h4-5,9,12,16H,1-3,6-8H2,(H,15,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NCSLDSMRYPXUPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 310.098728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H18N2O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 310.36872 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCNC(=O)C(C1)NS(=O)(=O)C2=CC3=C(C=C2)OCC3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCNC(=O)C(C1)NS(=O)(=O)C2=CC3=C(C=C2)OCC3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 92.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 310.098728 21 1 0 1 0 0 0 0 1 3