3796606 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 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 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 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 32 33 33 34 5 6 9 30 30 34 17 20 10 11 14 12 13 15 16 45 12 35 36 13 37 38 39 40 41 42 16 17 18 43 44 20 19 22 23 21 24 21 25 28 46 29 47 26 48 27 49 27 50 51 31 52 31 53 32 54 33 55 34 56 57 2 2 1 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 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 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 5.4641 6.2731 7.1962 7.1962 4.4641 6.4641 5.4641 3.732 5.4641 5.4641 4.5981 4.5981 3.732 6.3301 2.866 6.3301 7.1962 2.866 8.0622 7.1962 8.0622 2 3.732 8.9561 8.9561 9.8622 9.8622 2 3.732 5.4641 2.866 4.6551 4.9641 5.9641 6.0747 5.6762 4.1996 4.9966 4.9966 4.1996 3.1215 3.52 2.2554 2.654 4.9272 1.4631 4.269 8.949 8.949 10.3979 10.3979 1.4631 4.269 2.866 4.0654 4.5997 6.3285 -2.4806 -4.0684 1.5194 -2.4806 -2.4806 -2.4806 0.5194 1.5194 -1.4806 1.5194 0.0194 2.0194 0.5194 0.0194 2.0194 -0.9806 0.5194 3.0194 0.0194 -1.4806 -0.9806 3.5194 3.5194 0.5541 -1.5152 0.0402 -1.0014 4.5194 4.5194 -3.4806 5.0194 -4.0684 -5.0194 -5.0194 1.4118 2.102 -0.4555 -0.4555 2.4944 2.4944 0.6271 -0.0632 2.1271 1.4368 -1.1706 3.2094 3.2094 1.174 -2.1352 0.3523 -1.3135 4.8294 4.8294 5.6394 -3.8768 -5.521 -5.521 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 18 18 19 19 21 22 23 24 25 26 28 29 30 32 33 30 34 22 23 21 24 25 28 29 26 27 27 31 31 32 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 915 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006000000000000000000000000001200000003C608100000000000081D000001E04104000000C0CC5D804B0018340000A8C02A4524070C301902408104888198804C8086032A09531942108608000A889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-dioxo-3-[4-(phenylmethyl)-1-piperazinyl]-2-naphthalenyl]-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-bis(oxidanylidene)-3-[4-(phenylmethyl)piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzylpiperazino)-1,4-diketo-2-naphthyl]thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H23N3O4S2/c29-24-19-9-4-5-10-20(19)25(30)23(22(24)26-34(31,32)21-11-6-16-33-21)28-14-12-27(13-15-28)17-18-7-2-1-3-8-18/h1-11,16,26H,12-15,17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FLKGIIDULITLQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.11299857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H23N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CS5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CS5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.11299857 34 0 0 0 0 0 0 0 1 -1