71296118 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 16 9 8 8 7 7 7 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 2 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 3 4 5 14 15 8 10 13 22 30 23 24 11 12 10 11 13 25 26 15 16 27 28 17 18 19 20 29 23 31 24 32 21 33 21 34 35 36 37 38 39 40 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 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 6.4302 2.938 6.7392 6.1212 5.4791 2.5878 9.2833 4.6701 4.1701 5.1701 3.8611 4.6701 3.5823 7.3812 3.8041 5.5361 8.1244 7.5891 3.8041 5.5361 4.6701 2 9.0754 8.5402 5.5345 3.2714 4.1396 3.4114 6.073 2.3356 7.9955 7.1284 3.2671 6.073 4.6701 2.5016 1.6356 1.4984 9.5362 8.6691 0.2526 -1.0262 1.2037 -0.6985 0.5616 2.2172 -0.6745 -0.0262 1.5127 1.5127 0.5616 -1.0262 2.3217 -0.0564 -1.5262 -1.5262 0.6127 -1.0346 -2.5262 -2.5262 -3.0262 3.0262 0.3037 -1.3436 2.0143 0.37 2.5935 2.9177 -1.2162 1.6508 1.2192 -1.4494 -2.8362 -2.8362 -3.6462 3.3906 3.5278 2.6618 0.7186 -1.95 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 9 12 12 14 14 15 16 17 18 19 20 8 10 23 24 11 10 11 15 16 17 18 19 20 23 24 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 505 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000001600000003C400000000000000001F000001D04104000000C08C15E0C3E8192C81002A00334674470C2803031022008D8B83864980820E2C0D19184200C608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(2-fluorophenyl)-1-(4-pyridylsulfonyl)pyrrol-3-yl]-N-methyl-methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonyl-3-pyrrolyl]-N-methylmethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonylpyrrol-3-yl]-<I>N</I>-methylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonylpyrrol-3-yl]-N-methylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonyl-pyrrol-3-yl]-N-methyl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(2-fluorophenyl)-1-(4-pyridylsulfonyl)pyrrol-3-yl]methyl-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16FN3O2S/c1-19-11-13-10-17(15-4-2-3-5-16(15)18)21(12-13)24(22,23)14-6-8-20-9-7-14/h2-10,12,19H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KYTKDUSOBVRYQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.09472610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16FN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.09472610 24 0 0 0 0 0 0 0 1 -1