56168751 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 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 3 -1 8 1 1 1 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 27 27 27 5 26 27 14 8 8 9 10 13 11 12 14 21 11 28 29 12 30 31 32 33 34 35 15 36 37 16 17 18 19 20 21 38 22 39 24 40 25 41 23 23 42 43 26 44 26 45 46 47 48 2 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 5 26 27 -1 3 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 2.866 2 8.0622 8.9282 3.732 5.4641 3.732 8.0622 5.4641 4.5981 4.5981 3.732 6.3301 2.866 6.3301 2.866 7.1962 5.4641 3.732 2 7.1962 5.4641 6.3301 3.732 2 2.866 2 5.6762 6.0747 4.9966 4.1996 4.1996 4.9966 3.52 3.1215 6.5422 6.9407 7.7331 4.9272 4.269 1.4631 4.9272 6.3301 4.269 1.4631 1.69 1.4631 2.31 -4.75 -0.25 5.25 3.75 -5.25 0.75 -0.25 4.25 -0.25 1.25 -0.75 0.75 1.25 -0.75 2.25 -1.75 2.75 2.75 -2.25 -2.25 3.75 3.75 4.25 -3.25 -3.25 -3.75 -5.25 -0.8326 -0.1423 1.725 1.725 -1.225 -1.225 1.3326 0.6423 0.6674 1.3577 2.44 2.44 -1.94 -1.94 4.06 4.87 -3.56 -3.56 -4.7131 -5.56 -5.7869 3 8 8 8 8 8 8 8 8 8 8 8 8 1 15 15 16 16 17 18 19 20 21 22 24 25 27 17 18 19 20 21 22 24 25 23 23 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003C6080000000000000014000001E04040000000C08C1D804B2C18310400A890225525340C20000240A102888190864CA086032A0959194210860860088C9871888008E10000040000000002000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylsulfinylphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylsulfinylphenyl)-[4-[(3-nitrophenyl)methyl]-1-piperazinyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylsulfinylphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylsulfinylphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylsulfinylphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylsulfinylphenyl)-[4-(3-nitrobenzyl)piperazino]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H21N3O4S/c1-27(26)18-7-5-16(6-8-18)19(23)21-11-9-20(10-12-21)14-15-3-2-4-17(13-15)22(24)25/h2-8,13H,9-12,14H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PDNGBIIATWAEQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.12527733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.12527733 27 1 0 1 0 0 0 0 1 -1