56973487 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 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 1 1 1 1 2 5 6 6 7 7 7 8 8 9 9 9 10 10 11 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 3 4 6 14 12 13 8 24 11 31 32 11 12 10 12 15 13 16 13 19 20 17 25 18 26 18 27 28 21 29 22 30 23 33 23 34 35 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 1 2 1 2 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 3 4.732 2 4 4.732 3 3 3.866 5.5981 5.5981 3.866 4.732 4.732 3 6.492 6.492 7.3981 7.3981 3.866 2.134 3.866 2.134 3 2.4631 6.4848 6.4848 7.9338 7.9338 4.403 1.597 3 2.4631 4.403 1.597 3 -0.5 -0.5 -0.5 -0.5 3.5 0.5 2.5 1 1 2 2 0.5 2.5 -1.5 0.4653 2.5347 0.9792 2.0208 -2 -2 -3 -3 -3.5 0.81 -0.1546 3.1546 0.6671 2.3329 -1.69 -1.69 3.12 2.19 -3.31 -3.31 -4.12 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 2021.10.14 642 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 00000371C07B3800400000000000000000000000000000000000306080000000000000814000001E04104000000C0C81D8003001804000028802A45240704200102400000888198000C80820328095118021002080000889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-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-amino-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-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide 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]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-amino-1,4-diketo-2-naphthyl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N2O4S/c17-13-14(18-23(21,22)10-6-2-1-3-7-10)16(20)12-9-5-4-8-11(12)15(13)19/h1-9,18H,17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIYOZUPOAFLTRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.05177804 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)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 2021.10.14 328.05177804 23 0 0 0 0 0 0 0 1 -1