1423427 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 35 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 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 2 2 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 35 35 36 36 37 34 5 6 9 26 16 19 10 11 14 12 13 17 15 47 12 38 39 13 40 41 42 43 44 45 15 16 19 18 22 46 20 21 20 23 24 48 27 49 25 50 25 51 52 28 29 30 31 32 53 33 54 35 55 36 56 34 57 34 58 37 59 37 60 61 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 17 8 46 22 49 27 2 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 7.1962 7.1962 8.9282 8.9282 6.1962 8.1962 7.1962 5.4641 7.1962 6.3301 7.1962 5.4641 6.3301 8.0622 8.0622 8.9282 4.5981 9.7942 8.9282 9.7942 10.6882 4.5981 10.6882 11.5942 11.5942 7.1962 3.732 8.0622 6.3301 3.732 2.866 8.0622 6.3301 7.1962 2.866 2 2 5.9316 6.7287 7.8067 7.4082 4.8535 5.252 6.7287 5.9316 4.0611 6.6592 10.681 5.135 10.681 12.13 12.13 8.5991 5.7932 4.269 2.866 8.5991 5.7932 2.866 1.4631 1.4631 -5.75 -1.75 2.25 -1.75 -1.75 -1.75 1.25 2.25 -0.75 0.75 2.25 1.25 2.75 0.75 -0.25 1.25 2.75 0.75 -0.75 -0.25 1.2847 3.75 -0.7847 0.7708 -0.2708 -2.75 4.25 -3.25 -3.25 5.25 3.75 -4.25 -4.25 -4.75 5.75 4.25 5.25 0.2751 0.2751 2.1423 2.8326 1.3577 0.6674 3.225 3.225 2.44 -0.44 1.9046 4.06 -1.4046 1.0829 -0.5829 -2.94 -2.94 5.56 3.13 -4.56 -4.56 6.37 3.94 5.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 20 21 23 24 26 26 27 27 28 29 30 31 32 33 35 36 20 21 23 24 25 25 28 29 30 31 32 33 35 36 34 34 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004010000000000000000000000000000000003C60C1020000000000815000001E0450400001AC0CC1D8043001834000028802A45640704200102402040888198800E8086032809531942100208000888BD71989808E80010000001000000002000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[1,4-dioxo-3-[4-[(E)-styryl]piperazin-1-yl]-2-naphthyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[1,4-dioxo-3-[4-[(E)-2-phenylethenyl]-1-piperazinyl]-2-naphthalenyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-<I>N</I>-[1,4-dioxo-3-[4-[(<I>E</I>)-2-phenylethenyl]piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[1,4-dioxo-3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-bis(oxidanylidene)-3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]naphthalen-2-yl]-4-bromanyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-N-[1,4-diketo-3-[4-[(E)-styryl]piperazino]-2-naphthyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H24BrN3O4S/c29-21-10-12-22(13-11-21)37(35,36)30-25-26(28(34)24-9-5-4-8-23(24)27(25)33)32-18-16-31(17-19-32)15-14-20-6-2-1-3-7-20/h1-15,30H,16-19H2/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IVFSEVZSYWUDJO-CCEZHUSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 577.06709 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H24BrN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C=CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1/C=C/C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br 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 2021.10.14 577.06709 37 0 0 0 1 1 0 0 1 -1