23668198 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 16 11 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 1 1 2 6 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 3 4 5 8 3 9 15 16 8 12 10 11 13 17 14 18 13 14 19 20 21 22 23 24 25 26 1 2 2 1 7 1 1 1 2 1 2 1 1 1 2 1 2 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 3 2.134 3 2 4 3.866 3.866 3 3.866 4.732 3 3.866 4.732 3 4.732 3 5.269 2.4631 5.269 2.4631 5.042 5.269 4.422 3.31 2.4631 2.69 -2.25 -3.75 -3.25 -2.25 -2.25 3.25 -0.75 -1.25 2.25 1.75 1.75 0.25 0.75 0.75 3.75 3.75 2.06 2.06 0.44 0.44 3.2131 4.06 4.2869 4.2869 4.06 3.2131 8 8 8 8 8 8 9 9 10 11 12 12 10 11 13 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 318 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733020400000000000000000000000000000000000300000000000000000010000001C0008400000080881100432C083000000820024424030820000210200088800086488082022C0919184200860800048C8071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;N-[4-(dimethylamino)phenyl]iminosulfamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;N-[4-(dimethylamino)phenyl]iminosulfamate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;<I>N</I>-[4-(dimethylamino)phenyl]iminosulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;N-[4-(dimethylamino)phenyl]iminosulfamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;N-[4-(dimethylamino)phenyl]iminosulfamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;N-[4-(dimethylamino)phenyl]iminosulfamate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWDQPCIQCXRBQP-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.03405664 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H10N3NaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.03405664 16 0 0 0 0 0 0 0 2 -1