56951846 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 16 8 8 8 8 8 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 2 2 3 6 7 7 8 8 9 9 9 10 10 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 4 5 7 14 12 24 11 13 8 25 11 12 10 11 15 13 16 13 19 20 17 26 18 27 18 28 29 21 30 22 31 23 32 23 33 34 35 36 37 2 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 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 4.5981 5.4641 7.1962 4.0981 5.0981 7.1962 5.4641 6.3301 8.0622 8.0622 7.1962 6.3301 7.1962 3.732 8.9561 8.9561 9.8622 9.8622 3.732 2.866 2.866 2 2 5.4641 5.4641 8.949 8.949 10.3979 10.3979 4.269 2.866 2.866 1.4631 1.4631 6.0841 5.4641 4.8441 -0.5 1 -2 -1.366 0.366 2 -1 -0.5 -0.5 0.5 -1 0.5 1 0 -1.0347 1.0347 -0.5208 0.5208 1 -0.5 1.5 0 1 2 -1.62 -1.6546 1.6546 -0.8329 0.8329 1.31 -1.12 2.12 -0.31 1.31 2 2.62 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 14 14 15 16 17 19 20 21 22 10 15 16 19 20 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800400000000000000000000000000000000000306080000000000000814000001E04104000000C0C81D8023201804004028802A4524072420810242000088819C000C808203280951580210024C0010889C799CDA08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxy-1,4-dioxo-2-naphthyl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxy-1,4-dioxo-2-naphthalenyl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-methoxy-1,4-dioxonaphthalen-2-yl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxy-1,4-dioxonaphthalen-2-yl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-methoxy-1,4-bis(oxidanylidene)naphthalen-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,4-diketo-3-methoxy-2-naphthyl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13NO5S/c1-23-17-14(18-24(21,22)11-7-3-2-4-8-11)15(19)12-9-5-6-10-13(12)16(17)20/h2-10,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LKCPTVQNDDGHLO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.05144369 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.05144369 24 0 0 0 0 0 0 0 1 -1