2212317 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 16 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 5 6 9 23 16 24 14 16 10 11 14 12 13 16 17 21 12 26 27 13 28 29 30 31 32 33 15 17 18 19 20 34 22 35 22 36 37 38 39 40 41 42 43 25 44 45 46 47 48 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 46 47 48 10.6603 3.732 8.0622 4.5981 10.1603 11.1603 7.1962 5.4641 9.7942 7.1962 6.3301 6.3301 5.4641 8.0622 8.9282 4.5981 9.7942 8.9282 10.6603 9.7942 8.9282 10.6603 11.5263 2.866 2 7.4082 7.8067 6.7287 5.9316 5.9316 6.7287 5.252 4.8535 8.3913 11.1972 9.7942 9.2382 8.3913 8.6182 11.1972 11.8363 12.0632 11.2163 2.4675 3.2646 2.31 1.4631 1.69 1.817 -1.183 1.317 -2.683 2.683 0.951 -0.183 -1.183 1.317 -1.183 0.317 -1.683 -0.183 0.317 -0.183 -1.683 0.317 -1.183 -0.183 -1.683 1.817 -1.183 2.317 -1.683 -1.183 -1.7656 -1.0754 0.7919 0.7919 -2.158 -2.158 0.3996 -0.2907 -1.493 0.127 -2.303 2.3539 2.127 1.28 -1.493 1.78 2.627 2.8539 -2.158 -2.158 -0.6461 -0.873 -1.72 8 8 8 8 8 8 15 15 17 18 19 20 17 18 19 20 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003C4000000000000000010000001E04004000000C08E19806B2C8830004028802255258708200002502000888010864C808603AC0D5919C2188608600C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-[methyl(methylsulfonyl)amino]phenyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[2-[methyl(methylsulfonyl)amino]phenyl]carbonylpiperazine-1-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[mesyl(methyl)amino]benzoyl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H23N3O5S/c1-4-24-16(21)19-11-9-18(10-12-19)15(20)13-7-5-6-8-14(13)17(2)25(3,22)23/h5-8H,4,9-12H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JWQBGTFPGAFAQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.13584202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H23N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2N(C)S(=O)(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2N(C)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.13584202 25 0 0 0 0 0 0 0 1 -1