53465486 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 50 51 52 53 54 55 56 57 58 59 60 16 8 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 4 5 6 18 13 14 15 16 8 10 9 19 50 13 17 31 11 12 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 47 48 49 20 23 21 51 52 22 24 25 26 27 28 29 53 30 54 27 55 28 56 57 58 30 59 60 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 8 6 13 17 31 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 49 50 51 52 53 54 55 56 57 58 59 60 9.7942 9.7942 2 10.7942 8.7942 9.7942 4.5981 10.6603 3.732 8.9282 2.866 3.732 10.6603 8.9282 2 2.866 11.5263 9.7942 5.4641 8.9282 6.3301 8.0622 10.6603 8.9282 6.3301 7.1962 7.1962 8.0622 10.6603 9.7942 10.6603 3.732 8.3176 8.7162 2.4675 3.2646 4.3426 3.9441 11.2708 10.8723 8.7162 8.3176 1.3894 1.788 3.2646 2.4675 11.2163 12.0632 11.8363 4.5981 5.8626 5.0656 11.1972 8.3913 5.7932 7.1962 7.1962 8.5991 11.1972 9.7942 0 3 1.5 0 0 1 0 1.5 0.5 1.5 0 1.5 2.5 2.5 0.5 2 1 -1 0.5 -1.5 0 -1 -1.5 -2.5 -1 0.5 -1.5 0 -2.5 -3 0.88 -0.12 1.6077 0.9174 -0.4749 -0.4749 1.3923 2.0826 2.3923 3.0826 3.0826 2.3923 0.6077 -0.0826 2.475 2.475 0.4631 0.69 1.5369 -0.62 0.9749 0.9749 -1.19 -2.81 -1.31 1.12 -2.12 0.31 -2.81 -3.62 5 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 20 21 21 22 22 23 24 25 26 29 17 20 23 24 25 26 27 28 29 30 27 28 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 624 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003C6881000000000000014000001E04104000000C28E1D806320182C00402800220420070C200102000000888980804880A20228091118720086690009888079080C00EC0000000000400008000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]tetrahydropyran-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[2-[[(3R)-3-methyl-4-morpholinyl]sulfonyl]phenyl]phenyl]methyl]-4-oxanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[4-[2-[(3<I>R</I>)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]oxan-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]oxan-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]oxan-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-[(3R)-3-methylmorpholino]sulfonylphenyl]benzyl]-tetrahydropyran-4-yl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H30N2O4S/c1-18-17-29-15-12-25(18)30(26,27)23-5-3-2-4-22(23)20-8-6-19(7-9-20)16-24-21-10-13-28-14-11-21/h2-9,18,21,24H,10-17H2,1H3/t18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CGLJGVKPJFTLGI-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.19262862 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H30N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1COCCN1S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CNC4CCOCC4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1COCCN1S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CNC4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.19262862 30 1 1 0 0 0 0 0 1 -1