9106949 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 8 8 8 7 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 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 2 3 7 12 18 19 18 21 26 8 9 10 27 28 11 29 30 11 31 32 33 34 13 14 15 35 16 36 17 18 17 37 38 20 39 40 21 22 23 24 41 25 42 25 43 44 45 46 47 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 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 41 42 43 44 45 46 47 7.1962 8.1962 6.1962 5.4641 4.5981 2.866 7.1962 8.0052 6.3871 7.6962 6.6962 7.1962 6.3301 8.0622 6.3301 8.0622 7.1962 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 8.3152 8.5716 5.8207 6.0771 8.3026 7.6313 6.761 6.0897 5.7932 8.5991 8.5991 7.1962 4.386 3.9875 6.001 3.1951 6.001 4.5981 1.69 1.4631 2.31 2.4806 2.4806 2.4806 -1.5194 -0.0194 -3.0194 3.4806 4.0684 4.0684 5.0194 5.0194 1.4806 0.9806 0.9806 -0.0194 -0.0194 -0.5194 -0.5194 -2.0194 -3.0194 -3.5194 -3.5194 -4.5194 -4.5194 -5.0194 -3.5194 3.5314 4.3205 4.3205 3.5314 5.1483 5.636 5.636 5.1483 1.2906 1.2906 -0.3294 -1.1394 -1.4368 -2.1271 -3.2094 -4.8294 -4.8294 -5.6394 -2.9825 -3.8294 -4.0564 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 16 20 20 21 22 23 24 13 14 15 16 17 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800400000000000000000000000000160000000306000000000000000014000001E04004000000C04E1D806320F82000402880220D208704208102420000888190E08C80C273284B51A86312025C01188A98788C8208E00000080000800000000010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-pyrrolidinylsulfonyl)benzoic acid (2-methoxyphenyl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-pyrrolidinosulfonylbenzoic acid o-anisyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21NO5S/c1-24-18-10-3-2-7-16(18)14-25-19(21)15-8-6-9-17(13-15)26(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BWTSCGIBIQZRQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.11404394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.11404394 26 0 0 0 0 0 0 0 1 -1