70129149 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 16 8 8 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 1 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 2 3 4 9 46 47 6 7 9 8 13 10 23 24 11 25 26 12 15 16 27 17 18 28 14 19 14 29 20 30 31 32 33 34 35 36 37 38 39 40 41 21 42 22 43 22 44 45 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.4641 4.4641 6.4641 5.4641 4.5981 4.5981 3.732 3.732 5.4641 2.866 3.732 6.3301 5.4641 6.3301 2 2.866 2.866 4.5981 7.2241 7.2241 8.1301 8.1301 3.3335 4.1306 3.1215 3.52 2.866 3.732 5.4641 1.69 1.4631 2.31 3.486 2.866 2.246 3.176 2.3291 2.556 4.9081 5.135 4.2881 7.2169 7.2169 8.6659 8.6659 4.9272 6.001 -1.595 -1.595 -1.595 -2.595 -0.095 0.905 -0.595 1.405 -0.595 -0.095 2.405 -0.095 1.405 0.905 -0.595 0.905 2.905 2.905 -0.6297 1.4397 -0.1158 0.9258 -1.07 -1.07 1.5127 0.8224 -0.715 3.025 2.025 -0.0581 -0.905 -1.1319 0.905 1.525 0.905 3.4419 3.215 2.3681 2.3681 3.215 3.4419 -1.2496 2.0596 -0.4279 1.2379 -2.905 -2.905 8 8 8 8 8 8 8 8 8 8 8 5 5 6 9 12 12 13 14 19 20 21 6 9 13 12 14 19 14 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000400000000000000000000000000000000000306000000000000000C15000001804104000000D008058003201C00000028002204200704200102000000888100000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diisobutylnaphthalene-1-sulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(2-methylpropyl)-1-naphthalenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(2-methylpropyl)naphthalene-1-sulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(2-methylpropyl)naphthalene-1-sulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(2-methylpropyl)naphthalene-1-sulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diisobutylnaphthalene-1-sulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H25NO2S/c1-12(2)9-15-11-14-7-5-6-8-16(14)18(22(19,20)21)17(15)10-13(3)4/h5-8,11-13H,9-10H2,1-4H3,(H2,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLLKXYVOWCMFPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.16060021 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H25NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC2=CC=CC=C2C(=C1CC(C)C)S(=O)(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC2=CC=CC=C2C(=C1CC(C)C)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.16060021 22 0 0 0 0 0 0 0 1 -1