46368516 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 16 16 8 8 8 8 8 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 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 2 2 2 2 3 3 6 6 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 28 28 29 29 30 30 31 31 31 32 33 34 35 35 35 36 36 36 37 37 37 4 5 13 15 7 8 12 28 17 18 19 35 32 36 33 37 12 17 46 16 17 16 18 22 20 21 38 19 26 24 39 25 40 27 41 24 25 31 42 43 27 44 45 29 30 32 47 34 48 49 50 51 33 34 52 53 54 55 56 57 58 59 60 61 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 -1 12 17 13 3 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 6.3981 7.2641 4.666 5.8981 6.8981 2.9176 6.7641 7.7641 8.9962 10.7282 6.3981 6.3981 5.5321 3.8 7.2641 4.666 5.5321 3.8 2.9061 8.1301 7.2641 2.9061 8.9962 8.9962 8.1301 2 2 8.1301 8.1301 8.9962 9.8622 8.9962 9.8622 9.8622 2.0574 8.1301 11.5942 4.666 8.1301 6.7272 2.9132 9.5331 8.1301 1.4643 1.4643 5.8612 7.5932 8.9962 10.1722 10.3991 9.5522 10.3991 1.7413 1.5241 2.3736 7.8201 7.5932 8.4401 11.9042 12.1312 11.2842 2.5 -1 0.5 3.366 1.634 -0.5346 -1.866 -0.134 -4 -3 0.5 -0.5 2 2 3 2.5 1 1 0.4653 2.5 4 2.5347 4 3 4.5 0.9792 2.0208 -1.5 -2.5 -1 4.5 -3 -2.5 -1.5 -1.0446 -4.5 -2.5 3.12 1.88 4.31 3.1546 2.69 5.12 0.6671 2.3329 -0.81 -2.81 -0.38 3.9631 4.81 5.0369 -1.19 -0.5113 -1.3608 -1.5779 -3.9631 -4.81 -5.0369 -3.0369 -2.19 -1.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 13 13 14 14 14 15 15 18 19 20 21 22 23 23 26 28 28 29 30 32 33 17 18 16 17 16 18 22 20 21 19 26 24 25 27 24 25 27 29 30 32 34 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 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C006000000000000000000000000000000000003060C1000000000000815000001E04184000000C0481D80232078002040AA002206200704208102028100888180688980D2622A4311A823822A4C0112AA80780C0300E10800104000840002100020800108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(p-tolylsulfonyl)chromen-2-ylidene]amino]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylphenyl)sulfonyl-1-benzopyran-2-ylidene]amino]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dimethoxy-<I>N</I>-[(<I>Z</I>)-[8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-ylidene]amino]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-ylidene]amino]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylphenyl)sulfonyl-chromen-2-ylidene]amino]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dimethoxy-N-[(Z)-(8-methoxy-3-tosyl-chromen-2-ylidene)amino]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H24N2O8S2/c1-16-8-10-18(11-9-16)36(28,29)23-14-17-6-5-7-21(33-3)24(17)35-25(23)26-27-37(30,31)19-12-13-20(32-2)22(15-19)34-4/h5-15,27H,1-4H3/b26-25- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HIPYUXUBNFJHJU-QPLCGJKRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.09740808 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H24N2O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(C(=CC=C3)OC)OC2=NNS(=O)(=O)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)C\2=CC3=C(C(=CC=C3)OC)O/C2=N\NS(=O)(=O)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.09740808 37 0 0 0 1 1 0 0 1 -1