1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline

C100H135F3N30O11S4 — CID 161454086

About 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline

1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 161454086) has the molecular formula C100H135F3N30O11S4 and a molecular weight of 2118.64 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

• Compound Name: 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline
• PubChem CID: 161454086
• Molecular Formula: C100H135F3N30O11S4
• Molecular Weight: 2118.64 g/mol
• Exact Mass: 2116.98
• IUPAC Name: 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline
• SMILES: C=S(=O)(NCC)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CNC(=O)c1cc(NC)cc(C(=O)NC)c1.CNC(=O)c1cc(NC)cc(C(F)(F)F)c1.CNc1cccc(-c2ccn(C)n2)c1.CNc1cccc(-c2ncn[nH]2)c1.CNc1cccc(-c2nncn2C)c1.CNc1cccc(-c2nnn(C)n2)c1.CNc1cccc(N(CC(=O)N(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C12H19N3O3S.C11H15N3O2.C11H13N3.C10H11F3N2O.C10H12N4.C10H16N2OS.C9H11N5.C9H10N4.2C9H14N2O2S/c1-13-10-6-5-7-11(8-10)15(19(4,17)18)9-12(16)14(2)3;1-12-9-5-7(10(15)13-2)4-8(6-9)11(16)14-3;1-12-10-5-3-4-9(8-10)11-6-7-14(2)13-11;1-14-8-4-6(9(16)15-2)3-7(5-8)10(11,12)13;1-11-9-5-3-4-8(6-9)10-13-12-7-14(10)2;1-4-12-14(3,13)10-7-5-6-9(8-10)11-2;1-10-8-5-3-4-7(6-8)9-11-13-14(2)12-9;1-10-8-4-2-3-7(5-8)9-11-6-12-13-9;2*1-3-11-14(12,13)9-6-4-5-8(7-9)10-2/h5-8,13H,9H2,1-4H3;4-6,12H,1-3H3,(H,13,15)(H,14,16);3-8,12H,1-2H3;3-5,14H,1-2H3,(H,15,16);3-7,11H,1-2H3;5-8,11H,3-4H2,1-2H3,(H,12,13);3-6,10H,1-2H3;2-6,10H,1H3,(H,11,12,13);2*4-7,10-11H,3H2,1-2H3
• InChIKey: WAXNYUWNLQACRV-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 520.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.64
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline?

The IUPAC name of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline (CID 161454086) is 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline.

What is the SMILES notation for 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline?

The canonical SMILES for 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline is C=S(=O)(NCC)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CNC(=O)c1cc(NC)cc(C(=O)NC)c1.CNC(=O)c1cc(NC)cc(C(F)(F)F)c1.CNc1cccc(-c2ccn(C)n2)c1.CNc1cccc(-c2ncn[nH]2)c1.CNc1cccc(-c2nncn2C)c1.CNc1cccc(-c2nnn(C)n2)c1.CNc1cccc(N(CC(=O)N(C)C)S(C)(=O)=O)c1.

What is the InChIKey of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline?

The InChIKey is WAXNYUWNLQACRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S.C11H15N3O2.C11H13N3.C10H11F3N2O.C10H12N4.C10H16N2OS.C9H11N5.C9H10N4.2C9H14N2O2S/c1-13-10-6-5-7-11(8-10)15(19(4,17)18)9-12(16)14(2)3;1-12-9-5-7(10(15)13-2)4-8(6-9)11(16)14-3;1-12-10-5-3-4-9(8-10)11-6-7-14(2)13-11;1-14-8-4-6(9(16)15-2)3-7(5-8)10(11,12)13;1-11-9-5-3-4-8(6-9)10-13-12-7-14(10)2;1-4-12-14(3,13)10-7-5-6-9(8-10)11-2;1-10-8-5-3-4-7(6-8)9-11-13-14(2)12-9;1-10-8-4-2-3-7(5-8)9-11-6-12-13-9;2*1-3-11-14(12,13)9-6-4-5-8(7-9)10-2/h5-8,13H,9H2,1-4H3;4-6,12H,1-3H3,(H,13,15)(H,14,16);3-8,12H,1-2H3;3-5,14H,1-2H3,(H,15,16);3-7,11H,1-2H3;5-8,11H,3-4H2,1-2H3,(H,12,13);3-6,10H,1-2H3;2-6,10H,1H3,(H,11,12,13);2*4-7,10-11H,3H2,1-2H3.

What are the key properties of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline?

1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 2118.64 g/mol, XLogP of 12.60, 30 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;3-(ethylamino-methylidene-oxo-λ6-sulfanyl)-N-methylaniline;bis(N-ethyl-3-(methylamino)benzenesulfonamide);N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline;N-methyl-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 161454086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).