24982893 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 16 9 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 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 25 26 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 3 4 6 14 33 24 9 10 11 12 13 24 26 28 11 34 35 12 36 37 38 39 40 41 16 17 15 18 19 42 21 43 22 44 20 45 23 24 23 46 25 47 25 48 49 50 27 51 52 29 30 53 54 55 31 56 32 57 33 58 33 59 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 5.4641 2.866 4.4641 6.4641 2.866 5.4641 5.4641 3.732 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 6.3301 4.5981 5.4641 3.732 5.4641 2.866 2.866 4.5981 3.732 2 3.732 2 2.866 3.9875 4.386 6.5422 6.9407 4.386 3.9875 6.9407 6.5422 4.0611 6.8671 4.0611 6.8671 6.8671 6.8671 4.0611 5.4641 5.4641 2.654 2.2554 4.2881 5.135 4.9081 4.269 1.4631 4.269 1.4631 1.25 -7.25 1.25 1.25 -1.25 2.25 4.25 -2.75 2.75 2.75 3.75 3.75 5.25 0.25 -0.25 5.75 5.75 -0.25 -1.25 -1.25 6.75 6.75 -1.75 -1.75 7.25 -3.25 -4.25 -3.25 -4.75 -4.75 -5.75 -5.75 -6.25 2.8577 2.1674 2.1674 2.8577 4.3326 3.6423 3.6423 4.3326 0.06 5.44 5.44 0.06 -1.56 7.06 7.06 -2.37 7.87 -2.6674 -3.3577 -3.7869 -3.56 -2.7131 -4.44 -4.44 -6.06 -6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 19 20 21 22 27 27 29 30 31 32 16 17 15 18 19 21 22 20 23 23 25 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 737 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000000000000003C60C1000000000000015000001F04004000000C08C1D80C32C183000002880225525070C200102502000888190864C8086032C09591942108608600C8C9871888008E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-N-methyl-3-[(4-phenyl-1-piperazinyl)sulfonyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-fluorophenyl)methyl]-<I>N</I>-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorobenzyl)-N-methyl-3-(4-phenylpiperazino)sulfonyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26FN3O3S/c1-27(19-20-10-12-22(26)13-11-20)25(30)21-6-5-9-24(18-21)33(31,32)29-16-14-28(15-17-29)23-7-3-2-4-8-23/h2-13,18H,14-17,19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNYVPTLKITVCBZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.16789104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26FN3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.16789104 33 0 0 0 0 0 0 0 1 -1