3481469 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 16 9 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 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 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 31 31 32 32 33 33 34 34 35 5 6 9 29 30 17 19 10 11 14 12 13 15 16 44 12 36 37 13 38 39 40 41 42 43 16 17 21 22 19 18 20 23 20 24 25 45 26 46 27 47 28 48 30 49 30 50 28 51 52 31 32 33 53 34 54 35 55 35 56 57 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 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 7.1962 2 8.9282 8.9282 6.1962 8.1962 7.1962 5.4641 7.1962 7.1962 6.3301 6.3301 5.4641 8.0622 4.5981 8.0622 8.9282 9.7942 8.9282 9.7942 3.732 4.5981 10.6882 10.6882 2.866 3.732 11.5942 11.5942 7.1962 2.866 6.3301 8.0622 6.3301 8.0622 7.1962 7.8067 7.4082 5.9316 6.7287 6.7287 5.9316 4.8535 5.252 6.6592 3.732 5.135 10.681 10.681 2.3291 3.732 12.13 12.13 5.7932 8.5991 5.7932 8.5991 7.1962 -1.5 4.5 2.5 -1.5 -1.5 -1.5 1.5 2.5 -0.5 2.5 1 3 1.5 1 3 -0 1.5 1 -0.5 -0 2.5 4 1.5347 -0.5347 3 4.5 1.0208 -0.0208 -2.5 4 -3 -3 -4 -4 -4.5 2.3923 3.0826 0.5251 0.5251 3.475 3.475 1.6077 0.9174 -0.19 1.88 4.31 2.1546 -1.1546 2.69 5.12 1.3329 -0.3329 -2.69 -2.69 -4.31 -4.31 -5.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 18 20 21 22 23 24 25 26 27 29 29 31 32 33 34 21 22 20 23 24 25 26 27 28 30 30 28 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39004000000000000000000000000000000000003C60C1020000000000815000001F04104000000C0CC1D80C30C1834000028802A4524070C200102502000888198864C8086032C095B1942108608000C8C9C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxo-2-naphthyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-bis(oxidanylidene)naphthalen-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[4-(4-fluorophenyl)piperazino]-1,4-diketo-2-naphthyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H22FN3O4S/c27-18-10-12-19(13-11-18)29-14-16-30(17-15-29)24-23(28-35(33,34)20-6-2-1-3-7-20)25(31)21-8-4-5-9-22(21)26(24)32/h1-13,28H,14-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTZPSZZQVKEZFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.13150553 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H22FN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.13150553 35 0 0 0 0 0 0 0 1 -1