60193127 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 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 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 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 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 4 5 6 15 26 12 39 9 10 13 9 10 11 33 12 34 13 35 14 16 36 37 17 19 20 21 18 38 22 40 22 41 25 42 23 43 24 44 45 26 46 26 47 27 48 28 29 30 49 31 50 32 51 32 52 53 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 10 11 33 1 1 9 6 8 12 34 1 1 10 6 13 8 35 2 1 19 14 42 25 48 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 47 48 49 50 51 52 53 7.1962 7.1962 4.989 8.1962 6.1962 7.1962 9.9033 7.1962 6.489 7.9033 7.1962 5.489 8.9033 6.3301 7.1962 8.0622 6.3301 8.0622 5.4641 6.3301 8.0622 7.1962 6.3301 8.0622 4.5981 7.1962 3.732 2.866 3.732 2 2.866 2 6.4108 6.2518 8.1405 4.9064 5.5967 8.5991 4.369 5.7932 8.5991 5.4641 5.7932 8.5991 7.1962 5.7932 8.5991 4.5981 2.866 4.269 1.4631 2.866 1.4631 0.7071 4.7071 -0.134 0.7071 0.7071 -0.2929 -1 -1.7071 -1 -1 -2.7071 -1 -1 -3.2071 1.7071 -3.2071 -4.2071 -4.2071 -2.7071 2.2071 2.2071 -4.7071 3.2071 3.2071 -3.2071 3.7071 -2.7071 -3.2071 -1.7071 -2.7071 -1.2071 -1.7071 -2.0324 -0.4272 -0.4272 -1.212 -1.6106 -2.8971 -0.134 -4.5171 -4.5171 -2.0871 1.8971 1.8971 -5.3271 3.5171 3.5171 -3.8271 -3.8271 -1.3971 -3.0171 -0.5871 -1.3971 6 5 5 8 8 8 8 8 8 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 27 27 28 29 30 31 33 12 13 14 16 17 20 21 18 22 22 23 24 26 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 803 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31004000000000000000000000005800000000003060C0000000000000015000001F04004800000D28E1D80E3001820002029006204200704200102000000888180800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(<I>E</I>)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21FN2O3S/c26-20-12-14-21(15-13-20)32(30,31)28-23(16-27)25(24(28)17-29)22-9-5-4-8-19(22)11-10-18-6-2-1-3-7-18/h1-15,23-25,29H,17H2/b11-10+/t23-,24+,25+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKMNJECFBAVXOC-IFFDQHHNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.12569187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C=CC2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C4=CC=C(C=C4)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)/C=C/C2=CC=CC=C2[C@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=C(C=C4)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 2021.05.07 448.12569187 32 3 3 0 1 1 0 0 1 -1