1472225 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 17 17 16 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 1 1 1 2 3 3 3 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 18 18 19 21 21 22 23 23 25 25 25 17 19 4 10 17 24 25 20 18 20 35 22 24 10 11 12 26 27 14 28 15 29 14 15 16 30 31 32 33 34 19 21 22 20 23 36 37 24 38 39 40 41 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 3 4 10 17 -1 3 1 17 1 3 19 2 20 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 4.5981 2.866 5.4641 5.4641 2.866 4.5981 2.866 3.732 7.1962 6.3301 7.1962 8.0622 8.9282 8.0622 8.9282 9.7942 4.5981 2.866 3.732 3.732 2 3.732 2 2.866 2 6.7287 5.9316 6.6592 8.0622 8.0622 9.4651 9.4842 10.3312 10.1042 2.3291 1.4631 4.269 1.4631 1.69 1.4631 2.31 3.75 2.75 2.25 1.25 -3.25 0.75 0.75 -1.75 2.25 2.75 1.25 2.75 1.25 0.75 2.25 0.75 2.75 -0.25 2.25 1.25 -0.75 -0.75 -1.75 -2.25 -3.75 3.225 3.225 0.94 3.37 0.13 2.56 0.2131 0.44 1.2869 1.06 -0.44 -0.44 -2.06 -3.2131 -4.06 -4.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 9 9 11 12 13 13 18 18 21 23 10 22 24 11 12 14 15 14 15 21 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004600000000000000000000000000000000003C400000000000000001C000001E06100000000C0AC5DA06BEC492C8140AA80235775440C2882031323008D8203E7CD84C66E2E4B19BD4302864D411C8E807B090000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-dichloro-N-(6-methoxy-3-pyridyl)-3-(p-tolylmethylsulfinyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfinyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-2,3-dichloro-<I>N</I>-(6-methoxypyridin-3-yl)-3-[(4-methylphenyl)methylsulfinyl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-dichloro-N-(6-methoxypyridin-3-yl)-3-[(4-methylphenyl)methylsulfinyl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3-[(4-methylphenyl)methylsulfinyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-dichloro-N-(6-methoxy-3-pyridyl)-3-(4-methylbenzyl)sulfinyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16Cl2N2O3S/c1-11-3-5-12(6-4-11)10-25(23)16(19)15(18)17(22)21-13-7-8-14(24-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UKBGNIASULYWLD-FOCLMDBBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.0258689 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16Cl2N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CS(=O)C(=C(C(=O)NC2=CN=C(C=C2)OC)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CS(=O)/C(=C(\C(=O)NC2=CN=C(C=C2)OC)/Cl)/Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.0258689 25 1 0 1 1 1 0 0 1 -1