60159761 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 17 16 8 8 8 8 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 2 2 2 2 3 3 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 22 22 23 23 24 24 25 25 26 26 27 4 5 8 9 11 16 21 21 22 41 10 28 29 11 30 31 12 13 14 15 17 19 32 18 33 20 34 18 21 35 36 37 38 20 39 40 23 24 25 42 26 43 27 44 27 45 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 3.5784 3.7634 3.6354 2.8498 4.6769 5.3104 3.5784 4.1701 3.3566 3.5823 3.9444 3.989 2.5878 4.9444 3.4013 4.4444 4.9836 5.2534 2 2.4067 4.4444 3.5784 2.7123 4.4444 2.7123 4.4444 3.5784 4.6841 4.6008 2.8426 2.9259 2.3356 5.3088 3.6534 5.0484 5.6002 4.9188 5.8431 1.3834 2.0423 3.0414 2.1754 4.9813 2.1754 4.9813 -6.1033 2.6581 -0.0155 3.0649 2.2514 -2.1033 -2.1033 3.5717 1.7446 4.3807 0.9356 5.2942 4.2762 0.9356 6.1033 -0.6033 5.3988 -0.0155 5.0852 5.9987 -1.6033 -3.1033 -3.6033 -3.6033 -4.6033 -4.6033 -5.1033 3.225 4.0177 2.0913 1.2986 3.7098 1.4372 6.6697 4.7822 5.4636 6.0154 -0.2071 5.0204 6.5003 -1.7933 -3.2933 -3.2933 -4.9133 -4.9133 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 11 12 13 14 15 16 19 22 22 23 24 25 26 11 16 12 13 14 15 19 18 20 18 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07A380044000000000000000000000000012000000030600000000000000001D000001E06100000000C0E85D820B2C482C0044A8802A5525072C20800252710088801C66EC80E2632E5B7BF873928E4D411F8E987989F826E80004000001000000000800000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-5-(o-tolylmethylsulfonylmethyl)furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-5-[(2-methylbenzyl)sulfonylmethyl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18ClNO4S/c1-14-4-2-3-5-15(14)12-27(24,25)13-18-10-11-19(26-18)20(23)22-17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAEWCVVYVMRACI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.0645069 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18ClNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CS(=O)(=O)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CS(=O)(=O)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.0645069 27 0 0 0 0 0 0 0 1 -1