56973479 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 35 16 8 8 8 8 7 7 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 2 2 2 2 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 3 4 7 15 13 14 9 25 12 32 33 12 13 11 13 16 14 17 14 19 20 18 26 21 27 21 30 22 28 23 29 31 24 34 24 35 1 2 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 3 3 2 4 4.732 4.732 3 3 3.866 5.5981 5.5981 3.866 4.732 4.732 3 6.492 6.492 7.3981 3.866 2.134 7.3981 3.866 2.134 3 2.4631 6.4848 6.4848 4.403 1.597 7.9338 7.9338 3 2.4631 4.403 1.597 -4 0 0 -0 -0 4 1 3 1.5 1.5 2.5 2.5 1 3 -1 0.9653 3.0347 1.4792 -1.5 -1.5 2.5208 -2.5 -2.5 -3 1.31 0.3454 3.6546 -1.19 -1.19 1.1671 2.8329 3.62 2.69 -2.81 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 15 15 16 17 18 19 20 22 23 11 16 17 19 20 18 21 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 675 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800401000000000000000000000000000000000306080000000000000814000001E0450400001AC0C81D8003001804000028802A45240704200102400040888198000E8082032809511802100208000088BD71989808E80010000001000000002000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxo-2-naphthyl)-4-bromo-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxo-2-naphthalenyl)-4-bromobenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-azanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-bromanyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-diketo-2-naphthyl)-4-bromo-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11BrN2O4S/c17-9-5-7-10(8-6-9)24(22,23)19-14-13(18)15(20)11-3-1-2-4-12(11)16(14)21/h1-8,19H,18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YYYGEDQXOCZFFM-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 2021.10.14 405.96229 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11BrN2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)Br)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.96229 24 0 0 0 0 0 0 0 1 -1