N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid

C26H23F6N7O7S2 — CID 158334332

IUPACN-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)(F)F)cc1-n1ccnc1.Cc1c(-n2ccnc2)c(S(C)(=O)=O)cc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C13H12F3N5O3S.C13H11F3N2O4S/c1-25(23,24)10-4-7(11(22)20-12(17)18)8(13(14,15)16)5-9(10)21-3-2-19-6-21;1-7-10(13(14,15)16)8(12(19)20)5-9(23(2,21)22)11(7)18-4-3-17-6-18/h2-6H,1H3,(H4,17,18,20,22);3-6H,1-2H3,(H,19,20)
InChIKeyGQJXBLGYDDRPRM-UHFFFAOYSA-N
MW723.63 g/mol
LogP3.01
Rot. Bonds6

About N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid

N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid (PubChem CID 158334332) has the molecular formula C26H23F6N7O7S2 and a molecular weight of 723.63 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid
PubChem CID158334332
Molecular FormulaC26H23F6N7O7S2
Molecular Weight723.63 g/mol
Exact Mass723.10
IUPAC NameN-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)(F)F)cc1-n1ccnc1.Cc1c(-n2ccnc2)c(S(C)(=O)=O)cc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C13H12F3N5O3S.C13H11F3N2O4S/c1-25(23,24)10-4-7(11(22)20-12(17)18)8(13(14,15)16)5-9(10)21-3-2-19-6-21;1-7-10(13(14,15)16)8(12(19)20)5-9(23(2,21)22)11(7)18-4-3-17-6-18/h2-6H,1H3,(H4,17,18,20,22);3-6H,1-2H3,(H,19,20)
InChIKeyGQJXBLGYDDRPRM-UHFFFAOYSA-N
XLogP3.01
TPSA222.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.63
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid (CID 158334332) is N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)(F)F)cc1-n1ccnc1.Cc1c(-n2ccnc2)c(S(C)(=O)=O)cc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is GQJXBLGYDDRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S.C13H11F3N2O4S/c1-25(23,24)10-4-7(11(22)20-12(17)18)8(13(14,15)16)5-9(10)21-3-2-19-6-21;1-7-10(13(14,15)16)8(12(19)20)5-9(23(2,21)22)11(7)18-4-3-17-6-18/h2-6H,1H3,(H4,17,18,20,22);3-6H,1-2H3,(H,19,20).
What are the key properties of N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid?
N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 723.63 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158334332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).