60192907 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 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 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 3 4 5 14 11 38 8 9 12 8 9 10 32 11 33 12 34 13 15 35 36 16 18 19 20 17 37 21 39 21 40 24 41 22 42 23 43 44 25 45 25 46 26 47 48 27 28 29 49 30 50 31 51 31 52 53 2 2 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 1 2 1 1 1 2 1 2 1 1 1 1 7 8 10 9 32 2 1 8 5 11 7 33 2 1 9 5 7 12 34 1 1 18 13 41 24 47 26 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 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 8.0622 6.3301 7.1962 8.0622 6.3301 4.5981 7.1962 3.732 3.732 2.866 2.866 2 2 6.4108 6.2518 8.1405 4.9064 5.5967 8.5991 4.369 5.7932 8.5991 5.4641 8.5991 5.7932 7.1962 8.5991 5.7932 4.5981 7.1962 4.269 2.866 2.866 1.4631 1.4631 1.2071 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 -1.2071 -2.7071 -0.7071 -2.2071 -1.2071 -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 4.0171 -3.3271 4.8271 -0.8971 -3.3271 -0.0871 -2.5171 -0.8971 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 10 13 14 14 15 16 17 19 20 22 23 26 26 27 28 29 30 32 11 12 13 15 16 19 20 17 21 21 22 23 25 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 768 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30004000000000000000000000005800000000003060C0000000000000015000001E04004800000D28E1D8063001820002029006204200704200102000000888180800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R)-1-(benzenesulfonyl)-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 (2S,3S,4R)-1-(benzenesulfonyl)-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>S</I>,3<I>S</I>,4<I>R</I>)-1-(benzenesulfonyl)-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 (2S,3S,4R)-1-(benzenesulfonyl)-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 (2S,3S,4R)-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]-1-(phenylsulfonyl)azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R)-1-besyl-4-methylol-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H22N2O3S/c26-17-23-25(24(18-28)27(23)31(29,30)21-12-5-2-6-13-21)22-14-8-7-11-20(22)16-15-19-9-3-1-4-10-19/h1-16,23-25,28H,18H2/b16-15+/t23-,24+,25+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NNMUQRGOEKOKKF-BHWQCOLDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.13511374 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 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=CC=C4)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=CC=C4)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 2021.05.07 430.13511374 31 3 3 0 1 1 0 0 1 -1