11834461 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 17 16 16 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 7 8 9 9 9 10 10 11 11 12 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 26 27 27 28 28 29 25 5 6 8 23 23 29 13 11 15 31 12 10 12 16 13 17 13 14 14 30 18 21 19 32 20 33 22 24 20 34 35 25 36 26 37 27 38 39 40 26 41 28 42 29 43 44 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 8 -1 2 12 9 14 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 2.866 5.4641 3.6845 6.3301 5.9641 4.9641 4.5981 6.3301 7.1962 7.1962 5.4641 6.3301 6.3301 5.4641 3.732 8.0901 8.0901 2.866 8.9962 8.9962 3.732 2 4.5981 2.866 2.866 2 4.4936 3.5154 3.0154 4.9272 4.5981 8.0829 8.0829 9.5319 9.5319 4.269 1.4631 3.486 2.866 2.246 1.4631 4.9543 3.2632 2.3988 -0.8988 -1.3988 -1.4921 3.1012 -2.2648 -0.5328 2.1012 -0.8988 0.6012 1.6012 1.6012 0.1012 2.1012 0.6012 1.6012 0.0666 2.1359 2.1012 0.5804 1.622 0.6012 1.6012 -1.8988 3.1012 0.1012 0.6012 -2.8933 -3.1012 -2.2352 0.2912 2.7212 -0.5534 2.7558 0.2683 1.9341 0.2912 1.9112 3.1012 3.7212 3.1012 0.2912 -3.3082 -3.6676 -2.1704 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 10 15 15 16 17 18 19 21 22 23 25 27 28 23 29 10 16 17 18 21 19 20 22 20 25 26 27 26 28 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 805 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300064000000000000000000000000012000000030608000000000000081D000001E06104000000C0E85D820B2C182C0000AAC03A4724070C30190250F10488819B066D80820B2E197B1842108609000E8C9871888808E84000000021200000800000004240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (NE)-N-[3-(5-chloro-2-methyl-anilino)-4-oxo-1-naphthylidene]thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (NE)-N-[3-(5-chloro-2-methylanilino)-4-oxo-1-naphthalenylidene]-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>N</I><I>E</I>)-<I>N</I>-[3-(5-chloro-2-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (NE)-N-[3-(5-chloro-2-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (NE)-N-[3-[(5-chloranyl-2-methyl-phenyl)amino]-4-oxidanylidene-naphthalen-1-ylidene]thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (NE)-N-[3-(5-chloro-2-methyl-anilino)-4-keto-1-naphthylidene]thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H15ClN2O3S2/c1-13-8-9-14(22)11-17(13)23-19-12-18(15-5-2-3-6-16(15)21(19)25)24-29(26,27)20-7-4-10-28-20/h2-12,23H,1H3/b24-18+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BGOWMRGDUSUEFJ-HKOYGPOVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0212624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H15ClN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Cl)NC2=CC(=NS(=O)(=O)C3=CC=CS3)C4=CC=CC=C4C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Cl)NC2=C/C(=N\S(=O)(=O)C3=CC=CS3)/C4=CC=CC=C4C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0212624 29 0 0 0 1 1 0 0 1 -1