56973486 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 35 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 7 8 8 9 9 9 10 10 11 11 11 12 12 13 16 17 17 18 18 19 19 20 21 21 22 22 23 5 6 8 16 16 23 14 15 10 24 13 30 31 13 14 12 14 17 15 18 15 21 19 25 20 26 20 27 28 22 29 23 32 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 4.0878 3 3.809 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 2.191 2.5 3.5 2.4631 6.4848 6.4848 7.9338 7.9338 1.6013 3 2.4631 2.1356 -3.6739 -0.3261 -1.9139 -0.3261 -0.3261 -0.3261 3.6739 0.6739 2.6739 1.1739 1.1739 2.1739 2.1739 0.6739 2.6739 -1.3261 0.6393 2.7086 1.1531 2.1947 -1.9139 -2.8649 -2.8649 0.9839 0.0193 3.3286 0.841 2.5068 -1.7223 3.2939 2.3639 -3.3665 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 12 16 17 18 19 21 22 16 23 12 17 18 21 19 20 20 22 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 671 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073380060100000000000000000000000012000000030400000000000000081C000001E04504000012C0C81D80030018040000A8C02A45240704301902408144888198000E8082032A09511802100208000288BD71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-amino-1,4-dioxo-2-naphthyl)-5-bromo-thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-amino-1,4-dioxo-2-naphthalenyl)-5-bromo-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-amino-1,4-dioxonaphthalen-2-yl)-5-bromothiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-amino-1,4-dioxonaphthalen-2-yl)-5-bromothiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-azanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-5-bromanyl-thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-amino-1,4-diketo-2-naphthyl)-5-bromo-thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9BrN2O4S2/c15-9-5-6-10(22-9)23(20,21)17-12-11(16)13(18)7-3-1-2-4-8(7)14(12)19/h1-6,17H,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IXQUYNXAYQGNIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.91871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9BrN2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(S3)Br)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(S3)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.91871 23 0 0 0 0 0 0 0 1 -1