60430077 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 35 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 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 4 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 24 25 25 26 5 6 7 15 19 26 14 10 31 14 16 38 10 11 27 28 14 29 12 13 30 32 33 34 35 36 37 17 18 19 39 40 20 41 21 42 23 22 43 22 44 24 25 45 46 47 48 26 49 1 2 2 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 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 10 7 9 14 29 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 2.0933 4.4487 3.4782 6.1808 5.4487 3.4487 4.4487 4.4487 6.1808 5.3147 7.0468 7.9128 7.0468 5.3147 4.4487 4.4487 3.5827 5.3147 3.5827 3.5827 5.3147 4.4487 2.6691 4.4487 2 2.5 5.7822 6.5793 5.3147 7.0468 3.9118 7.6028 8.4497 8.2228 7.6668 7.0468 6.4268 3.9118 5.0593 4.6608 3.0457 5.8517 3.0457 5.8517 2.5402 3.8287 4.4487 5.0687 1.3834 5.308 -1.308 4.1865 1.692 -1.308 -1.308 -0.308 1.692 -0.308 0.192 0.192 -0.308 1.192 1.192 -2.308 2.692 -2.808 -2.808 3.192 -3.808 -3.808 -4.308 2.7853 -5.308 3.5284 4.3944 -0.7829 -0.7829 -0.428 -0.428 0.002 -0.8449 -0.618 0.2289 1.192 1.812 1.192 1.382 2.5844 3.2746 -2.498 -2.498 -4.118 -4.118 2.1788 -5.308 -5.928 -5.308 3.4636 8 8 3 8 8 8 8 8 8 8 8 8 3 3 10 15 15 17 18 19 20 21 23 25 19 26 9 17 18 20 21 23 22 22 25 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060100000000000000000000000012000000030000000000000000001C000001E04504000012D28C1D804320182C0000A8C0221521070C300902008144888998804A8086032A09111942008609600A88A171880000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromo-2-thienyl)methyl]-4-methyl-2-(p-tolylsulfonylamino)pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromo-2-thiophenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(5-bromothiophen-2-yl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromothiophen-2-yl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromanylthiophen-2-yl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromo-2-thienyl)methyl]-4-methyl-2-(tosylamino)valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23BrN2O3S2/c1-12(2)10-16(18(22)20-11-14-6-9-17(19)25-14)21-26(23,24)15-7-4-13(3)5-8-15/h4-9,12,16,21H,10-11H2,1-3H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUUJADVBLPKUKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.03335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23BrN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)NCC2=CC=C(S2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)NCC2=CC=C(S2)Br 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 2021.05.07 458.03335 26 1 0 1 0 0 0 0 1 -1