56237666 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 55 16 16 8 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 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 6 -1 10 1 1 1 1 1 2 2 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 22 23 23 24 24 26 27 27 27 28 28 28 3 4 8 15 23 24 16 10 10 11 12 13 14 16 25 13 29 30 14 31 32 33 34 35 36 18 37 38 17 21 22 39 40 41 20 27 28 42 23 43 44 25 45 26 46 47 48 25 26 49 50 51 52 53 54 55 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 55 8.9282 5.4641 9.9282 7.9282 9.7942 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 8.0622 7.1962 4.5981 6.3301 7.1962 6.3301 2 2.866 10.0063 10.4048 7.4516 7.8501 10.4048 10.0063 7.8501 7.4516 8.3176 8.7162 9.4842 10.3312 10.1042 2.866 4.1306 3.3335 8.5991 7.1962 4.1996 4.9966 5.7932 2.31 1.4631 1.69 2.246 2.866 3.486 -3 3 -3 -3 1.5 4.5 4.5 -2 -0 4 -1.5 -1.5 -0.5 -0.5 -4 1 1.5 -4.5 2.5 3 2.5 1 2.5 2.5 3 1.5 3 1.5 -2.0826 -1.3923 -1.3923 -2.0826 -0.6077 0.0826 0.0826 -0.6077 -3.8923 -4.5826 -5.0369 -4.81 -3.9631 3.12 3.475 3.475 2.81 0.38 2.025 2.025 1.19 3.5369 3.31 2.4631 1.5 0.88 1.5 8 8 8 8 8 8 17 17 21 22 24 24 21 22 25 26 25 26 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 637 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 00000371E07B38006000000000000000000000000000000000003C4000000000000000010000001E04044000000D08C5D804B2C18310400A890225525370C20000240A1028881D0864CA086032A09591942108608600A8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethylsulfonylpiperazin-1-yl)-(4-isopentylsulfanyl-3-nitro-phenyl)methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethylsulfonyl-1-piperazinyl)-[4-(3-methylbutylthio)-3-nitrophenyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethylsulfonylpiperazin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethylsulfonylpiperazin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethylsulfonylpiperazin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-esylpiperazino)-[4-(isoamylthio)-3-nitro-phenyl]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H27N3O5S2/c1-4-28(25,26)20-10-8-19(9-11-20)18(22)15-5-6-17(16(13-15)21(23)24)27-12-7-14(2)3/h5-6,13-14H,4,7-12H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IQJMBQZOYCWEDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.13921332 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H27N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCS(=O)(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCS(=O)(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.13921332 28 0 0 0 0 0 0 0 1 -1