56046338 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 42 43 44 45 46 16 9 9 9 8 8 8 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 6 -1 9 1 1 1 2 3 4 5 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 20 21 22 22 23 24 24 24 12 17 25 25 25 19 9 9 15 19 24 20 11 13 14 26 12 27 28 29 30 31 32 33 34 35 36 16 37 38 25 39 40 20 22 19 21 23 21 41 23 42 43 44 45 46 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.4641 11.5263 10.1603 11.1603 9.7942 8.0622 6.3301 8.9282 7.1962 2.866 3.732 4.5981 2 2.866 9.7942 9.7942 6.3301 8.0622 8.9282 7.1962 8.0622 6.3301 7.1962 8.0622 10.6603 2.866 4.1306 3.3335 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 10.4048 10.0063 9.1836 9.5822 8.5991 5.7932 7.1962 7.7522 7.5252 8.3722 2.183 -3.317 -3.683 -1.951 0.683 3.683 3.683 -0.817 3.183 1.683 2.183 1.683 2.183 0.683 -1.317 -2.317 1.683 0.683 0.183 2.183 1.683 0.683 0.183 -1.317 -2.817 2.303 2.658 2.658 1.2081 1.2081 2.72 2.493 1.6461 0.683 0.063 0.683 -1.4246 -0.7344 -2.2093 -2.8996 1.993 0.373 -0.437 -0.7801 -1.627 -1.8539 8 8 8 8 8 8 17 17 18 18 20 22 20 22 21 23 21 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3180400000000000000000000000000000000000300000000000000000010000001F04040000000D08C5D814B2C183104008890225525300820000240A1028881D0864CA082032A09591842108608600A8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isopentylsulfanyl-N-methyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-(3-methylbutylthio)-3-nitro-N-(3,3,3-trifluoropropyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-methyl-4-(3-methylbutylsulfanyl)-3-nitro-<I>N</I>-(3,3,3-trifluoropropyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-(3,3,3-trifluoropropyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[3,3,3-tris(fluoranyl)propyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(isoamylthio)-N-methyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21F3N2O3S/c1-11(2)6-9-25-14-5-4-12(10-13(14)21(23)24)15(22)20(3)8-7-16(17,18)19/h4-5,10-11H,6-9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FZQXPWYHQZUOMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.12249820 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21F3N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)CCC(F)(F)F)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)CCC(F)(F)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.12249820 25 0 0 0 0 0 0 0 1 -1