70458869 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 61 62 63 64 65 66 16 8 8 8 8 7 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 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 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 30 31 31 31 32 33 33 33 3 4 28 31 21 32 9 10 13 11 12 16 29 32 60 11 34 35 12 36 37 38 39 40 41 14 42 43 15 44 45 17 46 47 19 20 18 48 49 21 50 51 22 52 23 53 24 25 54 25 55 26 27 56 29 57 30 58 29 30 59 61 62 63 33 64 65 66 2 2 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 2.866 7.1962 2.366 3.366 6.3301 8.9282 10.6603 4.5981 8.9282 9.7942 9.7942 10.6603 8.0622 8.0622 7.1962 11.5263 7.1962 6.3301 11.5263 12.3923 6.3301 12.3923 13.2583 5.4641 13.2583 5.4641 4.5981 3.732 4.5981 3.732 2 5.4641 5.4641 8.3176 8.7162 10.1928 9.3957 9.3957 10.1928 11.2708 10.8723 7.4516 7.8501 8.6728 8.2742 6.5856 6.9841 7.8067 7.4082 5.7196 6.1181 10.9893 12.3923 12.3923 13.7953 13.7953 6.001 4.5981 3.1951 4.0611 2.31 1.4631 1.69 6.0841 5.4641 4.8441 3.5 2 2.634 4.366 4.5 -3 -4 4.5 -4 -2.5 -4.5 -3 -2.5 -1.5 -1 -4.5 0 0.5 -5.5 -4 1.5 -6 -4.5 2 -5.5 3 1.5 3 3.5 2 4 5 6 -3.8923 -4.5826 -2.025 -2.025 -4.975 -4.975 -3.1077 -2.4174 -2.3923 -3.0826 -1.6077 -0.9174 -0.8923 -1.5826 -0.1077 0.5826 0.6077 -0.0826 -5.81 -3.38 -6.62 -4.19 -5.81 3.31 0.88 1.69 4.81 4.5369 4.31 3.4631 6 6.62 6 8 8 8 8 8 8 8 8 8 8 8 8 16 16 19 20 22 23 24 24 26 27 28 28 19 20 22 23 25 25 26 27 29 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 737 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38004000000000000000000000000000000000003C6080000000000000014000001E04100000000C0CC1D804B2C183C0000A8802A5525070C20000250A1008881D0864C8086032E09591942108609400C8C9871C88C08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methylsulfonyl-5-[1-oxo-6-(4-phenyl-1-piperazinyl)hexyl]phenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-mesyl-5-[6-(4-phenylpiperazino)hexanoyl]phenyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H33N3O4S/c1-20(29)26-23-19-21(12-13-25(23)33(2,31)32)24(30)11-7-4-8-14-27-15-17-28(18-16-27)22-9-5-3-6-10-22/h3,5-6,9-10,12-13,19H,4,7-8,11,14-18H2,1-2H3,(H,26,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AUUSTAIZIZMYEO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.21917772 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H33N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.21917772 33 0 0 0 0 0 0 0 1 -1