651192 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 16 8 8 7 7 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 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 18 2 3 4 6 7 21 17 18 9 10 8 19 20 14 15 12 22 13 23 12 13 16 24 25 17 26 18 27 28 29 30 31 32 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 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 3 4 2 3 3.866 3 3.866 3.866 2.134 3.866 3 2.134 3.866 3 4.732 3 3 4.732 4.0781 4.4766 2.4631 1.597 4.403 1.597 4.403 2.4631 5.269 2.38 3 3.62 2.4631 5.269 -0.25 -0.25 -0.25 0.75 4.25 -1.25 1.25 2.25 -1.75 -1.75 -3.25 -2.75 -2.75 2.75 2.75 -4.25 3.75 3.75 0.6674 1.3577 1.06 -1.44 -1.44 -3.06 -3.06 2.44 2.44 -4.25 -4.87 -4.25 4.06 4.06 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 11 11 14 15 17 18 9 10 14 15 12 13 12 13 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330004000000000000000000000000000000000003C400000000000000001C000001C04104000000C00C15A043E8192481002A00230674470C2803031022008D8B8386498082062C09191842008608000C8C8071080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-N-(4-pyridylmethyl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-<I>N</I>-(pyridin-4-ylmethyl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-N-(4-pyridylmethyl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N2O2S/c1-11-2-4-13(5-3-11)18(16,17)15-10-12-6-8-14-9-7-12/h2-9,15H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XKDJGAPHTFVILP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.07759887 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.07759887 18 0 0 0 0 0 0 0 1 -1