9938483 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 62 63 64 65 66 67 68 69 70 71 72 73 16 8 8 8 8 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 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 1 1 1 8 -1 12 1 1 1 1 1 2 3 3 4 4 5 5 8 9 10 10 10 11 11 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 31 31 32 32 33 33 34 35 36 36 36 37 37 38 38 39 39 40 40 41 41 42 6 7 11 36 18 24 31 26 31 30 37 12 12 16 17 18 29 62 34 14 15 43 44 16 45 46 17 47 48 49 50 51 52 19 20 53 21 54 22 55 23 56 25 27 25 26 57 28 28 58 59 30 32 33 60 61 35 63 34 64 35 65 66 67 68 38 39 40 69 41 70 42 71 42 72 73 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 19 18 53 20 54 21 2 1 21 20 55 22 56 23 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 62 63 64 65 66 67 68 69 70 71 72 73 7.7958 3.2087 10.2171 10.2171 5.1978 7.2958 8.2958 7.7958 6.0638 2.3426 6.9298 6.9298 0.6106 0.6106 1.4766 1.4766 2.3426 3.2087 4.0747 4.9407 5.8067 6.6728 7.5388 9.2708 8.4048 9.2708 7.5388 8.4048 6.9298 6.0638 10.8007 7.7958 6.0638 6.9298 7.7958 8.6618 4.3317 4.3317 3.4657 3.4657 2.5997 2.5997 0 0.3985 0.3985 0 1.0781 1.8751 1.8751 1.0781 2.5547 2.9532 4.0747 4.9407 5.8067 6.6728 8.4048 7.0018 8.4048 11.2615 11.2615 6.3929 8.3328 5.5268 8.3328 8.9719 9.1988 8.3518 4.8687 3.4657 3.4657 2.0627 2.0627 5 11.6559 10.4606 8.8512 3.5 5.866 4.134 0 0 10.1559 4.5 0.5 9.1559 10.1559 8.6559 10.6559 9.1559 10.6559 10.1559 10.6559 10.1559 10.6559 10.1559 10.1559 10.6559 9.1559 9.1559 8.6559 3.5 3 9.6559 3 2 1.5 2 5.5 3 2 3.5 1.5 3 2 9.2636 8.5733 10.7385 10.0482 8.1809 8.1809 11.1308 11.1308 8.5733 9.2636 9.5359 11.2759 9.5359 11.2759 11.2759 8.8459 8.0359 9.2412 10.0706 4.81 3.31 1.69 1.69 4.9631 5.81 6.0369 1.69 4.12 0.88 3.31 1.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 26 27 29 29 30 32 33 34 37 37 38 39 40 41 25 27 25 26 28 28 30 32 33 35 34 35 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 862 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C004000000000000000000000000001200000003C60C1000000000048015000001E04144000000C0CC19807B2CE835044028902255253708208002022002888000FECCA1F262284B19BA73822E6D6198EE98790D0110E2000810200005000400102040000A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one;N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;<I>N</I>-(4-nitro-2-phenoxyphenyl)methanesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one;N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one;N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19NO3.C13H12N2O5S/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15;1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-3,6-9,12H,1,4-5,10-11,13H2;2-9,14H,1H3/b6-2+,7-3+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOKNHBINUFUOQT-UJGPQFBWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.18318613 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H31N3O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2.C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2.C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.18318613 42 0 0 0 2 2 0 0 2 -1