16298248 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 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 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 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 27 28 28 28 29 30 30 31 31 32 3 4 8 24 14 29 32 9 10 13 11 12 14 28 54 11 33 34 12 35 36 37 38 39 40 15 41 42 16 17 18 19 20 21 22 23 43 25 44 26 45 27 46 47 48 49 27 50 25 26 51 52 53 29 55 56 30 31 57 32 58 59 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 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 7.1962 8.0622 8.1962 6.1962 7.2532 4.5981 6.3301 7.1962 5.4641 4.5981 6.3301 5.4641 3.732 7.1962 3.732 7.1962 2.866 4.5981 6.3301 8.0622 2.866 2 4.5981 7.1962 6.3301 8.0622 3.732 8.0622 8.0622 8.8712 8.5622 7.5622 5.0656 5.8626 4.386 3.9875 6.5422 6.9407 5.8626 5.0656 3.52 3.1215 5.135 5.7932 8.5991 2.3291 2.31 1.4631 1.69 5.135 5.7932 8.5991 3.732 6.6592 8.2742 8.6728 9.4608 8.9266 7.1978 2.4806 -2.0194 2.4806 2.4806 5.5684 -3.0194 -2.0194 3.4806 -3.5194 -2.0194 -3.0194 -1.5194 -3.5194 -1.5194 -4.5194 -0.5194 -5.0194 -5.0194 -0.0194 -0.0194 -6.0194 -4.5194 -6.0194 1.4806 0.9806 0.9806 -6.5194 3.9806 4.9806 5.5684 6.5194 6.5194 -3.9944 -3.9944 -1.4368 -2.1271 -3.602 -2.9118 -1.0445 -1.0445 -2.9368 -3.6271 -4.7094 -0.3294 -0.3294 -6.3294 -3.9825 -4.2094 -5.0564 -6.3294 1.2906 1.2906 -7.1394 3.7906 3.398 4.0882 5.3768 7.021 7.021 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 15 15 16 16 17 18 19 20 21 23 24 24 29 30 31 29 32 17 18 19 20 21 23 25 26 27 27 25 26 30 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 709 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001200000003C608000000000000001D000001E04104000000C04E1D8063205834004428802A9529070C208102420000888998E0CC80E663284B51B973928E4C61188A9879899808E90000000001000002000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-furylmethyl)-4-[4-(o-tolylmethyl)piperazine-1-carbonyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-furanylmethyl)-4-[[4-[(2-methylphenyl)methyl]-1-piperazinyl]-oxomethyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]carbonyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-furfuryl)-4-[4-(2-methylbenzyl)piperazine-1-carbonyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27N3O4S/c1-19-5-2-3-6-21(19)18-26-12-14-27(15-13-26)24(28)20-8-10-23(11-9-20)32(29,30)25-17-22-7-4-16-31-22/h2-11,16,25H,12-15,17-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDSJMFMZSDARMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.17222752 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.17222752 32 0 0 0 0 0 0 0 1 -1