1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline

C77H106F3N23O12S4 — CID 158867302

IUPAC1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCCNS(=O)(=O)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CCOC(=O)c1nnc(NC)s1.CNC(=O)c1cc(NC)cc(C(=O)NC)c1.CNC(=O)c1cc(NC)cc(C(F)(F)F)c1.CNc1cccc(-c2ncnn2C)c1.CNc1cccc(-c2nnn(C)n2)c1.CNc1cccc(N(CC(=O)C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O3S.C11H15N3O2.C10H11F3N2O.C10H12N4.C9H11N5.2C9H14N2O2S.C6H9N3O2S/c1-10(2)13(16)9-15(19(4,17)18)12-7-5-6-11(8-12)14-3;1-12-9-5-7(10(15)13-2)4-8(6-9)11(16)14-3;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)10-12-7-13-14(10)2;1-10-8-5-3-4-7(6-8)9-11-13-14(2)12-9;2*1-3-11-14(12,13)9-6-4-5-8(7-9)10-2;1-3-11-5(10)4-8-9-6(7-2)12-4/h5-8,10,14H,9H2,1-4H3;4-6,12H,1-3H3,(H,13,15)(H,14,16);3-5,14H,1-2H3,(H,15,16);3-7,11H,1-2H3;3-6,10H,1-2H3;2*4-7,10-11H,3H2,1-2H3;3H2,1-2H3,(H,7,9)
InChIKeyJBKAYTJHNISXRY-UHFFFAOYSA-N
MW1731.11 g/mol
LogP9.53
Rot. Bonds26

About 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline

1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 158867302) has the molecular formula C77H106F3N23O12S4 and a molecular weight of 1731.11 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID158867302
Molecular FormulaC77H106F3N23O12S4
Molecular Weight1731.11 g/mol
Exact Mass1729.72
IUPAC Name1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCCNS(=O)(=O)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CCOC(=O)c1nnc(NC)s1.CNC(=O)c1cc(NC)cc(C(=O)NC)c1.CNC(=O)c1cc(NC)cc(C(F)(F)F)c1.CNc1cccc(-c2ncnn2C)c1.CNc1cccc(-c2nnn(C)n2)c1.CNc1cccc(N(CC(=O)C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O3S.C11H15N3O2.C10H11F3N2O.C10H12N4.C9H11N5.2C9H14N2O2S.C6H9N3O2S/c1-10(2)13(16)9-15(19(4,17)18)12-7-5-6-11(8-12)14-3;1-12-9-5-7(10(15)13-2)4-8(6-9)11(16)14-3;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)10-12-7-13-14(10)2;1-10-8-5-3-4-7(6-8)9-11-13-14(2)12-9;2*1-3-11-14(12,13)9-6-4-5-8(7-9)10-2;1-3-11-5(10)4-8-9-6(7-2)12-4/h5-8,10,14H,9H2,1-4H3;4-6,12H,1-3H3,(H,13,15)(H,14,16);3-5,14H,1-2H3,(H,15,16);3-7,11H,1-2H3;3-6,10H,1-2H3;2*4-7,10-11H,3H2,1-2H3;3H2,1-2H3,(H,7,9)
InChIKeyJBKAYTJHNISXRY-UHFFFAOYSA-N
XLogP9.53
TPSA456.72 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.11
LogP ≤ 59.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Analyze 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline with MolForge

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Related Compounds

1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(1-methylpyrazol-3-yl)aniline;N-methyl-3-(1-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyltetrazol-5-yl)aniline
CID 158858063
1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;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-(2-methyl-1,2,4-triazol-3-yl)aniline
CID 158985959
1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;N,N-dimethyl-2-[3-(methylamino)-N-methylsulfonylanilino]acetamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline
CID 160822196

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline (CID 158867302) is 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline is CCNS(=O)(=O)c1cccc(NC)c1.CCNS(=O)(=O)c1cccc(NC)c1.CCOC(=O)c1nnc(NC)s1.CNC(=O)c1cc(NC)cc(C(=O)NC)c1.CNC(=O)c1cc(NC)cc(C(F)(F)F)c1.CNc1cccc(-c2ncnn2C)c1.CNc1cccc(-c2nnn(C)n2)c1.CNc1cccc(N(CC(=O)C(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is JBKAYTJHNISXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.C11H15N3O2.C10H11F3N2O.C10H12N4.C9H11N5.2C9H14N2O2S.C6H9N3O2S/c1-10(2)13(16)9-15(19(4,17)18)12-7-5-6-11(8-12)14-3;1-12-9-5-7(10(15)13-2)4-8(6-9)11(16)14-3;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)10-12-7-13-14(10)2;1-10-8-5-3-4-7(6-8)9-11-13-14(2)12-9;2*1-3-11-14(12,13)9-6-4-5-8(7-9)10-2;1-3-11-5(10)4-8-9-6(7-2)12-4/h5-8,10,14H,9H2,1-4H3;4-6,12H,1-3H3,(H,13,15)(H,14,16);3-5,14H,1-2H3,(H,15,16);3-7,11H,1-2H3;3-6,10H,1-2H3;2*4-7,10-11H,3H2,1-2H3;3H2,1-2H3,(H,7,9).
What are the key properties of 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 1731.11 g/mol, XLogP of 9.53, 26 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-5-(methylamino)benzene-1,3-dicarboxamide;bis(N-ethyl-3-(methylamino)benzenesulfonamide);ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;N-[3-(methylamino)phenyl]-N-(3-methyl-2-oxobutyl)methanesulfonamide;N-methyl-3-(methylamino)-5-(trifluoromethyl)benzamide;N-methyl-3-(2-methyltetrazol-5-yl)aniline;N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 158867302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).