25237437 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 16 8 8 7 7 7 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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 2 3 4 7 5 31 16 21 22 8 9 11 13 12 14 11 12 15 23 24 25 26 27 28 29 30 32 33 34 17 18 19 20 35 36 37 21 38 22 39 40 41 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 -1 4 16 17 18 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 3.732 4.732 2.732 3.732 4.5981 7.1962 3.732 2.866 4.5981 3.732 2.866 4.5981 2 5.4641 3.732 4.5981 5.4641 3.732 5.4641 6.3301 6.3301 7.1962 2.3291 5.135 2.31 1.4631 1.69 5.7741 6.001 5.1541 3.1951 3.112 3.732 4.352 4.042 3.1951 3.422 4.9272 6.3301 6.3301 7.7331 -0.25 -0.25 -0.25 0.75 1.25 3.75 -1.25 -1.75 -1.75 -3.25 -2.75 -2.75 -1.25 -1.25 -4.25 2.25 2.75 2.75 3.75 2.25 4.25 2.75 -3.06 -3.06 -0.7131 -0.94 -1.7869 -1.7869 -0.94 -0.7131 1.06 -4.25 -4.87 -4.25 3.2869 3.06 2.2131 4.06 1.63 4.87 2.44 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 10 17 17 19 20 21 22 8 9 11 12 11 12 19 20 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07B30004000000000000000000000000000000000003C400000000000000001C000001C04184000000C08C15A043E81920A1002A00330674470C2803031022008D8303864980820E2C09191842008608000C8C8071080400E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trimethyl-N-[(E)-1-(4-pyridyl)ethylideneamino]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trimethyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trimethyl-<I>N</I>-[(<I>E</I>)-1-pyridin-4-ylethylideneamino]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trimethyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trimethyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trimethyl-N-[(E)-1-(4-pyridyl)ethylideneamino]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3O2S/c1-11-9-12(2)16(13(3)10-11)22(20,21)19-18-14(4)15-5-7-17-8-6-15/h5-10,19H,1-4H3/b18-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWDFSDKXGHRLJZ-NBVRZTHBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.11979803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)S(=O)(=O)NN=C(C)C2=CC=NC=C2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)S(=O)(=O)N/N=C(\C)/C2=CC=NC=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.11979803 22 0 0 0 1 1 0 0 1 -1