42989049 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 16 8 8 8 8 8 7 7 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 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 2 3 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 18 18 18 19 20 21 21 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 30 31 31 32 32 33 33 33 34 34 34 35 4 5 10 24 15 17 22 15 17 18 12 17 39 19 20 43 25 26 22 27 51 13 15 36 14 37 38 16 20 19 21 22 40 41 23 42 28 44 29 45 30 31 33 46 47 34 48 49 30 32 29 50 53 52 35 54 35 55 56 57 58 59 60 61 62 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 8 13 15 36 3 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 12.9851 5.8772 8.4892 13.7271 12.2431 9.3257 7.3701 6.7094 4.6783 13.6555 9.6887 5.9674 4.9889 4.6783 6.3758 3.732 7.5763 8.0405 3.732 5.2619 2.866 9.0183 2.866 12.3147 14.6333 13.3482 10.6665 2 2 11.3369 12.6221 10.9739 15.3037 14.0186 11.9517 5.8059 4.9684 4.3751 6.6436 8.2738 7.5153 5.8819 4.8709 2.866 2.866 14.4001 15.1585 12.9673 12.8002 1.4631 9.4981 11.1463 1.4631 13.2283 10.5582 15.7638 15.7194 14.8437 14.4786 14.4342 13.5585 12.1422 2.0328 0.6669 -1.6931 1.3624 2.7033 -0.7255 -0.3063 -1.7833 -3.8791 2.7748 0.9681 -1.1129 -1.3191 -2.2696 -0.2 -2.5744 -1.2848 0.4357 -3.5744 -3.0744 -2.0744 0.2261 -4.0744 1.2909 2.5652 3.7264 0.7585 -2.5744 -3.5744 1.5005 0.3393 -0.1931 3.3072 4.4684 -0.4027 -1.7115 -0.6994 -1.2317 -2.3998 1.0102 0.7652 -3.0744 -4.4684 -1.4544 -4.6944 1.9908 2.2358 4.2156 3.4363 -2.2644 1.5581 2.0904 -3.8844 0.2093 -0.6531 2.8916 3.7672 3.7229 4.0527 4.9284 4.8841 -0.9927 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 14 14 16 16 19 21 23 24 24 27 27 28 31 32 19 20 13 16 20 19 21 23 28 29 30 31 30 32 29 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 903 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C0000030600000000000005801F400001E04104000000C28C1DE043FC1F3C99002A80335775470C2803031022008D9B9B864988860F2C091B194200C689722C8C8071889C08E80000000200200000000000040040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(diethylsulfamoyl)phenyl]-2-[4-(1<I>H</I>-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylsulfamoyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N5O5S/c1-3-28(4-2)35(33,34)18-9-7-8-17(13-18)26-22(30)15-29-23(31)21(27-24(29)32)12-16-14-25-20-11-6-5-10-19(16)20/h5-11,13-14,21,25H,3-4,12,15H2,1-2H3,(H,26,30)(H,27,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNTHVTYFNVJKFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.17329015 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.17329015 35 1 0 1 0 0 0 0 1 -1