45269894 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 17 17 16 8 8 8 7 7 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 2 3 3 3 3 4 7 7 7 8 8 9 9 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 22 23 23 24 19 20 5 6 8 21 13 11 18 31 13 32 10 12 13 25 11 14 15 26 27 28 16 29 17 30 17 33 34 19 20 22 23 35 36 37 24 38 24 39 40 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 9 10 12 13 25 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 7.1962 8.9282 2.866 4.5981 2.366 3.366 7.1962 3.732 5.4641 6.3301 7.1962 5.4641 4.5981 6.3301 8.0622 7.1962 8.0622 8.0622 8.0622 8.9282 2 8.9282 9.7942 9.7942 6.001 6.0841 5.4641 4.8441 5.7932 8.5991 6.6592 3.732 7.1962 8.5991 1.69 1.4631 2.31 8.9282 10.3312 10.3312 2.5 -0.5 -1 -2 -0.134 -1.866 0.5 -0.5 -0.5 -1 -0.5 0.5 -1 -2 -1 -2.5 -2 1 2 0.5 -1.5 2.5 1 2 -0.19 0.5 1.12 0.5 -2.31 -0.69 0.81 0.12 -3.12 -2.31 -0.9631 -1.81 -2.0369 3.12 0.69 2.31 3 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 11 14 15 16 18 18 19 20 22 23 12 11 14 15 16 17 17 19 20 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000460000000000000000000000000000000000306000000000000000014000001E06104000000D0A819820B2C082C00002880225525070820000210700088801006688082072C19791C42008609000C8C8071C88C08E80000000008200100000000001040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-<I>N</I>-methylsulfonylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-methylsulfonyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-mesyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16Cl2N2O3S/c1-10(16(21)20-24(2,22)23)11-6-3-4-9-14(11)19-15-12(17)7-5-8-13(15)18/h3-10,19H,1-2H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNEWAVGEUAWOBQ-UHFFFAOYSA-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 2021.05.07 386.0258689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16Cl2N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NS(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NS(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.0258689 24 1 0 1 0 0 0 0 1 -1