70458969 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 67 68 69 70 71 72 73 74 75 76 77 78 79 16 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 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 1 1 1 1 1 1 1 1 2 2 2 2 3 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 34 35 36 37 37 37 38 38 38 4 5 35 37 6 7 10 38 27 11 12 13 16 17 22 34 73 14 15 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 50 51 20 52 53 21 54 55 23 56 57 24 58 59 25 26 27 60 61 62 63 64 28 65 29 66 30 31 67 31 68 32 33 69 34 70 36 71 35 36 72 74 75 76 77 78 79 2 2 1 1 2 2 1 1 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 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 11 8 14 15 39 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 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 67 68 69 70 71 72 73 74 75 76 77 78 79 2.866 5.4641 7.1962 2.366 3.366 4.9641 5.9641 8.9282 10.6603 4.5981 8.0622 8.9282 9.7942 8.0622 7.1962 9.7942 10.6603 7.1962 7.1962 7.1962 6.3301 11.5263 6.3301 6.3301 12.3923 11.5263 6.3301 13.2583 12.3923 5.4641 13.2583 5.4641 4.5981 4.5981 3.732 3.732 2 6.3301 8.0622 8.3176 8.7162 10.1928 9.3957 8.6728 8.2742 6.9841 6.5856 9.3957 10.1928 11.2708 10.8723 6.5856 6.9841 7.4082 7.8067 7.8067 7.4082 6.1181 5.7196 5.7196 6.1181 5.7101 6.3301 6.9501 12.3923 10.9893 13.7953 12.3923 13.7953 6.001 4.5981 3.1951 4.0611 2.31 1.4631 1.69 6.6401 6.8671 6.0201 3.567 5.067 2.067 2.701 4.433 5.933 4.201 -2.933 -3.933 4.567 -2.433 -3.933 -2.433 -1.433 -2.933 -4.433 -2.933 -0.933 -3.933 0.067 -4.433 -4.433 0.567 -5.433 -3.933 -5.433 1.567 -4.433 -5.933 2.067 -5.433 3.067 1.567 3.567 3.067 2.067 4.067 5.567 -3.053 -3.8254 -4.5156 -1.9581 -1.9581 -1.5407 -0.8504 -2.3504 -3.0407 -4.908 -4.908 -3.0407 -2.3504 -0.8254 -1.5156 -4.5156 -3.8254 -0.0407 0.6496 -3.8504 -4.5407 0.6746 -0.0156 -5.433 -6.053 -5.433 -3.313 -5.743 -4.123 -6.553 -5.743 3.377 0.947 1.757 4.877 4.6039 4.377 3.53 5.03 5.877 6.1039 3 8 8 8 8 8 8 8 8 8 8 8 8 11 22 22 25 26 28 29 30 30 32 33 34 35 15 25 26 28 29 31 31 32 33 34 36 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 931 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38006000000000000000000000000000000000003C6080000000000000014000001E04104000000C2CC1D804B2C18340000A8802A4524070C20000250A1008881D0864C8086032E09591942108609000C8C9871C88C08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]methanesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfonyl-5-[1-oxo-6-(4-phenyl-1-piperazinyl)decyl]phenyl]methanesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]methanesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]methanesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]methanesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-mesyl-5-[6-(4-phenylpiperazino)decanoyl]phenyl]methanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H41N3O5S2/c1-4-5-11-24(30-18-20-31(21-19-30)25-12-7-6-8-13-25)14-9-10-15-27(32)23-16-17-28(37(2,33)34)26(22-23)29-38(3,35)36/h6-8,12-13,16-17,22,24,29H,4-5,9-11,14-15,18-21H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DPOYPBLIDBIWPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.24876376 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H41N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(CCCCC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)NS(=O)(=O)C)N2CCN(CC2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(CCCCC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)NS(=O)(=O)C)N2CCN(CC2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.24876376 38 1 0 1 0 0 0 0 1 -1