56572869 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 56 57 58 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 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 1 1 6 -1 10 1 1 1 1 1 2 2 3 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29 4 5 16 19 24 26 17 10 10 11 12 15 13 14 17 25 13 30 31 14 32 33 34 35 36 37 16 38 39 40 41 18 21 23 42 43 44 22 28 29 45 25 46 24 47 48 27 49 50 51 26 27 52 53 54 55 56 57 58 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 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 56 57 58 9.7942 5.4641 9.7942 10.7942 8.7942 8.0622 6.3301 8.9282 8.9282 7.1962 9.7942 8.0622 9.7942 8.0622 8.9282 9.7942 8.9282 8.0622 9.7942 2.866 8.0622 3.732 7.1962 4.5981 7.1962 6.3301 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 10.4048 10.0063 9.1742 9.7942 10.4142 2.866 8.5991 4.1306 3.3335 7.1962 4.1996 4.9966 5.7932 2.31 1.4631 1.69 2.246 2.866 3.486 -4 3.5 2 -4 -4 5 5 -1.5 0.5 4.5 -1 -1 -0 0 -2.5 -3 1.5 2 -5 3 3 3.5 1.5 3 3.5 3 2 3.5 2 -1.5826 -0.8923 -0.8923 -1.5826 -0.1077 0.5826 0.5826 -0.1077 -2.3923 -3.0826 -3.1077 -2.4174 -5 -5.62 -5 3.62 3.31 3.975 3.975 0.88 2.525 2.525 1.69 4.0369 3.81 2.9631 2 1.38 2 8 8 8 8 8 8 18 18 21 23 25 26 21 23 25 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 652 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38006000000000000000000000000000000000003C4000000000000000010000001E04040000000D08C5D804B2C18310400A890225525370C20000240A1028881D0864CA086032A09591942108608600A8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-isopentylsulfanyl-3-nitro-phenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3-methylbutylthio)-3-nitrophenyl]-[4-(2-methylsulfonylethyl)-1-piperazinyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(isoamylthio)-3-nitro-phenyl]-[4-(2-mesylethyl)piperazino]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H29N3O5S2/c1-15(2)6-12-28-18-5-4-16(14-17(18)22(24)25)19(23)21-9-7-20(8-10-21)11-13-29(3,26)27/h4-5,14-15H,6-13H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MQACAFABGYNMQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.15486338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H29N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCS(=O)(=O)C)[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)N2CCN(CC2)CCS(=O)(=O)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 2021.05.07 443.15486338 29 0 0 0 0 0 0 0 1 -1