57395676 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 16 8 8 7 7 7 7 7 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 4 4 4 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 3 7 10 5 9 11 8 8 11 31 32 12 13 14 15 16 14 22 15 23 24 25 17 18 19 26 20 27 21 28 21 29 30 2 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 3 2 4 3 2.191 3.5 3 2.5 3 3 3.809 3.866 2.134 3.866 2.134 4.7601 5.5032 4.968 6.4543 5.919 6.6622 4.403 1.597 4.403 1.597 5.3743 4.5072 6.915 6.048 7.2518 2.4631 3.5369 2.1144 2.1144 2.1144 -1.8856 -2.4734 -3.4244 3.1144 -3.4244 -0.8856 1.1144 -2.4734 -0.3856 -0.3856 0.6144 0.6144 -2.1644 -2.8335 -1.1862 -2.5245 -0.8772 -1.5463 -0.6956 -0.6956 0.9244 0.9244 -3.4399 -0.7713 -2.9393 -0.2707 -1.3547 3.4244 3.4244 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 9 9 10 10 12 13 16 16 17 18 19 20 5 11 8 8 11 12 13 14 15 14 15 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 438 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 1 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 00000371C073B00040000000000000000000000000016000000030600000000000000001D000001C04184000000C08815B0031D186080002A20226626470C204332102801D88382064988820A2C09991842008608002C8C8271080000E00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-phenyltetrazol-1-yl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-phenyl-1-tetrazolyl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-phenyltetrazol-1-yl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-phenyltetrazol-1-yl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-phenyl-1,2,3,4-tetrazol-1-yl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-phenyltetrazol-1-yl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H11N5O2S/c14-21(19,20)12-8-6-11(7-9-12)18-13(15-16-17-18)10-4-2-1-3-5-10/h1-9H,(H2,14,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVHTWWFLERCBKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06334578 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H11N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06334578 21 0 0 0 0 0 0 0 1 -1