56394528 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 47 48 49 50 51 52 53 54 16 8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 24 25 25 25 26 26 26 27 19 22 13 14 8 8 9 10 13 11 12 14 23 11 28 29 12 30 31 32 33 34 35 15 16 20 21 24 36 37 18 25 26 38 19 39 40 41 42 23 43 27 44 23 27 51 52 53 45 46 47 48 49 50 54 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 5.4641 9.7942 8.0622 8.0622 6.3301 8.9282 8.9282 7.1962 9.7942 8.0622 9.7942 8.0622 8.9282 8.9282 8.0622 9.7942 2.866 3.732 4.5981 8.0622 7.1962 6.3301 7.1962 9.7942 2 2.866 6.3301 10.4048 10.0063 7.8501 7.4516 10.0063 10.4048 7.4516 7.8501 10.4048 10.0063 2.866 4.1306 3.3335 4.1996 4.9966 8.5991 7.1962 2.31 1.4631 1.69 2.246 2.866 3.486 9.1742 9.7942 10.4142 5.7932 3 1.5 -3.5 4.5 4.5 0 -2 4 -0.5 -0.5 -1.5 -1.5 1 -3 1.5 -3.5 2.5 3 2.5 2.5 1 2.5 3 -4.5 3 1.5 1.5 -0.6077 0.0826 0.0826 -0.6077 -2.0826 -1.3923 -1.3923 -2.0826 -3.6077 -2.9174 3.12 3.475 3.475 2.025 2.025 2.81 0.38 3.5369 3.31 2.4631 1.5 0.88 1.5 -4.5 -5.12 -4.5 1.19 8 8 8 8 8 8 15 15 20 21 22 22 20 21 23 27 23 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000000000000003C4000000000000000010000001E04040000000D08C5D804B2C183104008890225525300820000240A1028881D0864CA086032A09591942108608600A8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-isopentylsulfanyl-3-nitro-benzoyl)piperazin-1-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-1-piperazinyl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperazin-1-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperazin-1-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylpiperazin-1-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-(isoamylthio)-3-nitro-benzoyl]piperazino]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H27N3O4S/c1-4-18(23)20-8-10-21(11-9-20)19(24)15-5-6-17(16(13-15)22(25)26)27-12-7-14(2)3/h5-6,13-14H,4,7-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLFAMXCWCSLSKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.17222752 27 0 0 0 0 0 0 0 1 -1