439647 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 17 16 8 8 8 7 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 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 23 23 23 14 3 4 6 11 10 7 27 8 10 24 9 25 26 12 13 14 15 16 20 28 21 29 30 31 18 32 19 33 18 19 23 34 35 22 36 22 37 38 39 40 41 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 6 8 10 24 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 6.4641 3 4 2 4.732 3 3.866 3.866 4.732 4.732 3 4.732 5.5981 5.5981 3.866 2.134 3 3.866 2.134 5.5981 6.4641 6.4641 3 3.866 3.654 3.2554 2.4631 4.1951 5.5981 5.9966 5.1996 4.403 1.597 4.403 1.597 5.5981 7.001 7.001 2.38 3 3.62 0.75 -0.25 -0.25 -0.25 -0.25 0.75 1.25 2.25 2.75 0.75 -1.25 3.75 2.25 1.25 -1.75 -1.75 -3.25 -2.75 -2.75 4.25 2.75 3.75 -4.25 0.63 2.8326 2.1423 1.06 4.06 1.63 1.725 1.725 -1.44 -1.44 -3.06 -3.06 4.87 2.44 4.06 -4.25 -4.87 -4.25 5 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 11 11 12 13 15 16 17 17 20 21 6 12 13 15 16 20 21 18 19 18 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000440000000000000000000000000000000000306000000000000000014000001E06104000000C2FC1D8443201804000028802A05200704200102000000888998002884820328191118020002090000888071888808E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1S)-1-benzyl-3-chloro-2-oxo-propyl]-4-methyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2<I>S</I>)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1S)-1-benzyl-3-chloro-2-keto-propyl]-4-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MQUQNUAYKLCRME-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.0695923 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18ClNO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.0695923 23 1 1 0 0 0 0 0 1 -1