55892856 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 17 16 16 8 8 8 8 8 7 7 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 2 2 2 2 3 3 3 3 6 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 21 22 23 23 24 24 24 25 25 25 26 27 28 28 28 26 4 5 10 13 7 8 21 28 19 11 19 30 24 25 12 16 29 14 15 17 18 17 31 18 32 33 34 35 36 37 20 22 23 22 26 38 27 39 40 41 42 43 44 45 27 46 47 48 49 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 16 29 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 49 2 6.3301 3.732 7.3301 5.3301 6.3301 4.732 2.732 5.4641 6.3301 6.3301 6.3301 6.3301 5.4641 7.1962 7.1962 5.4641 7.1962 5.4641 4.5981 3.732 4.5981 3.732 7.1962 5.4641 2.866 2.866 3.732 5.7932 4.9272 4.9272 7.7331 7.5062 7.7331 6.8862 4.9272 7.7331 5.135 3.732 6.8862 7.7331 7.5062 5.1541 4.9272 5.7741 2.3291 4.352 3.732 3.112 3.5 -4 4.5 -4 -4 2 4.5 4.5 0.5 -5 -0 -1 -3 -1.5 -1.5 0.5 -2.5 -2.5 1.5 2 3.5 3 1.5 -5.5 -5.5 3 2 5.5 -0.31 0.19 -1.19 -1.19 -0.0369 0.81 1.0369 -2.81 -2.81 3.31 0.88 -6.0369 -5.81 -4.9631 -4.9631 -5.81 -6.0369 1.69 5.5 6.12 5.5 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 13 13 14 15 20 20 21 21 23 26 16 14 15 17 18 17 18 22 23 22 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 750 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 00000371E07B3800640000000000000000000000000000000000306000000000000000014000001E06104000000C2AC1D824B20182C0000A880221521070C20010240D100888990806C8082032A197118421086096008889871888808E14000080000000802800010000000100000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-<I>N</I>-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-mesyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21ClN2O5S2/c1-12(13-5-8-15(9-6-13)28(25,26)21(2)3)20-18(22)14-7-10-16(19)17(11-14)27(4,23)24/h5-12H,1-4H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NUIPPSLVQXAJOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0580418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21ClN2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0580418 28 1 0 1 0 0 0 0 1 -1