60192962 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 8 8 8 7 7 6 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 2 3 3 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 27 27 4 5 6 15 23 12 34 9 10 13 9 10 11 28 12 29 13 30 14 16 31 32 17 19 20 21 18 33 22 35 22 36 25 37 23 38 24 39 40 26 26 41 27 42 43 44 45 46 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 9 10 11 28 1 1 9 6 12 8 29 2 1 10 6 8 13 30 1 1 19 14 37 25 42 27 2 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 7.1962 3.257 6.4641 4.4641 5.4641 8.1712 5.4641 4.757 6.1712 5.4641 3.757 7.1712 4.5981 5.4641 6.3301 4.5981 6.3301 3.732 6.3301 4.5981 5.4641 6.3301 4.5981 2.866 5.4641 2 6.2494 4.5197 6.4085 3.1744 3.8647 6.8671 2.637 4.0611 6.8671 3.732 6.8671 4.0611 5.4641 4.0611 2.866 5.4641 2.31 1.4631 1.69 1.2071 4.2071 0.366 1.2071 1.2071 0.2071 -0.5 -1.2071 -0.5 -0.5 -2.2071 -0.5 -0.5 -2.7071 2.2071 -2.7071 -3.7071 -3.7071 -2.2071 2.7071 2.7071 -4.2071 3.7071 3.7071 -2.7071 4.2071 -2.2071 -1.5324 0.0728 0.0728 -0.7121 -1.1106 -2.3971 0.366 -4.0171 -4.0171 -1.5871 2.3971 2.3971 -4.8271 4.0171 -3.3271 4.8271 -1.6702 -1.8971 -2.744 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 11 14 15 15 16 17 18 20 21 23 24 28 12 13 14 16 17 20 21 18 22 22 23 24 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3100400000000000000000000000580000000000306000000000000000014000001F04004800000D28E1D80E3201820002029006204200704200102000000888180800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-prop-1-enyl]phenyl]-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>R</I>,4<I>R</I>)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(<I>E</I>)-prop-1-enyl]phenyl]azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19FN2O3S/c1-2-6-14-7-3-4-10-17(14)20-18(12-22)23(19(20)13-24)27(25,26)16-9-5-8-15(21)11-16/h2-11,18-20,24H,13H2,1H3/b6-2+/t18-,19+,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUYPKGGJGYBQPE-SSYGPKNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.11004181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC=CC=C1C2C(N(C2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C1=CC=CC=C1[C@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.11004181 27 3 3 0 1 1 0 0 1 -1