57345498 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 38 39 40 41 16 8 8 7 7 7 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 1 1 1 1 1 4 4 4 5 5 5 6 7 7 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 2 3 10 22 6 9 12 13 23 24 8 8 12 14 15 16 17 12 18 19 20 21 16 25 17 26 27 28 20 29 21 30 31 32 33 34 35 36 37 38 39 40 41 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 38 39 40 41 3 2 4 3 7.6132 2.191 3.5 2.5 3 3 4.7601 3.809 6.6622 2.134 3.866 2.134 3.866 5.5032 4.968 6.4543 5.919 3 8.3564 7.8212 1.597 4.403 1.597 4.403 5.3743 4.5072 6.915 6.048 2.38 3 3.62 8.7712 8.8171 7.9415 7.2147 7.9501 8.4276 -2.2694 -2.2694 -2.2694 1.7306 1.0823 2.3184 3.2694 3.2694 0.7306 -1.2694 2.0094 2.3184 1.3913 0.2306 0.2306 -0.7694 -0.7694 2.6785 1.0312 2.3695 0.7222 -3.2694 1.7514 0.1041 0.5406 0.5406 -1.0794 -1.0794 3.2849 0.6163 2.7843 0.1157 -3.2694 -3.8894 -3.2694 1.2907 2.1663 2.2122 -0.0248 -0.5023 0.2331 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 7 9 9 10 10 11 11 13 13 14 15 18 19 6 12 8 8 12 14 15 16 17 18 19 20 21 16 17 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 505 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 0 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 00000371E07BB00040000000000000000000000000016000000030600000000000000001D000001C04080000000C08815B04B3D18708000AA20226626470C20423210A901D88382864988820A2E09991842008608002C8C8271080000E08040000000000001008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)-5-tetrazolyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-4-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)-1,2,3,4-tetrazol-5-yl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-(4-mesylphenyl)tetrazol-5-yl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17N5O2S/c1-20(2)13-6-4-12(5-7-13)16-17-18-19-21(16)14-8-10-15(11-9-14)24(3,22)23/h4-11H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ITHBVGMYBGVMBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.11029598 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17N5O2S 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 CN(C)C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.11029598 24 0 0 0 0 0 0 0 1 -1