24980898 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 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 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 1 1 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 19 19 19 20 20 20 22 22 24 24 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 5 6 10 25 18 21 23 12 14 18 15 16 23 21 23 54 30 32 15 57 58 13 39 40 19 20 41 15 21 17 42 43 24 44 45 22 46 47 48 49 50 51 26 27 31 52 53 28 29 28 55 29 56 59 60 33 61 62 63 64 65 34 35 66 67 68 36 69 37 70 38 71 38 72 73 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 4.5981 8.9282 10.437 11.5263 5.0981 4.0981 8.0622 9.7942 10.6603 3.732 8.0622 7.1962 6.5534 8.9282 8.9282 9.7942 10.6603 8.0622 5.5686 6.8954 9.7942 7.1962 10.6603 10.6603 5.4641 7.1962 6.3301 6.3301 5.4641 2.866 11.5263 3.732 2 2.866 4.5981 2.866 4.5981 3.732 7.1242 7.5947 7.164 9.1836 9.5822 11.2708 10.8723 5.6762 4.958 5.4609 6.3128 7.1074 7.478 10.0497 10.4482 11.1972 7.7331 6.3301 8.0622 7.5252 6.3301 4.9272 2.4675 3.2646 11.2163 12.0632 11.8363 2.31 1.4631 1.69 2.3291 5.135 2.3291 5.135 3.732 2.25 0.75 0.016 -2.75 3.116 1.384 -0.75 -2.75 -1.25 2.75 -2.75 -1.25 -2.016 -1.25 -2.25 -3.75 -4.25 0.25 -1.8424 -2.9557 -0.75 0.75 -2.25 -5.25 1.75 1.75 0.25 2.25 0.75 2.25 -5.75 3.75 2.75 4.25 4.25 5.25 5.25 5.75 -0.6342 -1.725 -2.1237 -3.6423 -4.3326 -4.3577 -3.6674 -1.2318 -1.7347 -2.453 -3.1678 -3.5384 -2.7437 -5.1423 -5.8326 -0.94 2.06 -0.37 -3.37 -2.44 2.87 0.44 1.775 1.775 -6.2869 -6.06 -5.2131 3.2869 3.06 2.2131 3.94 3.94 5.56 5.56 6.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 22 22 25 25 26 27 32 32 34 35 36 37 15 23 21 23 15 21 26 27 28 29 28 29 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 992 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800400000000000000000000000000000000000306080000000000000014000001E04104000000D08C1D80433C183C00002880225525070C200102502000888198864C8886032C095B1942108688722C8C9C71888008E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-4-[ethyl(phenyl)sulfamoyl]-N-isobutyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-4-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[ethyl(phenyl)sulfamoyl]-<I>N</I>-(2-methylpropyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-4-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-4-[ethyl(phenyl)sulfamoyl]-N-isobutyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H35N5O5S/c1-5-7-17-30-24(28)23(25(33)29-27(30)35)31(18-19(3)4)26(34)20-13-15-22(16-14-20)38(36,37)32(6-2)21-11-9-8-10-12-21/h8-16,19H,5-7,17-18,28H2,1-4H3,(H,29,33,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDJWHWJQNCPQRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.23589041 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H35N5O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC)C3=CC=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC)C3=CC=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.23589041 38 0 0 0 0 0 0 0 1 -1