N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide

C15H20N6O3S — CID 146031867

IUPACN-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide
SMILESCCc1cc(Nn2ccnc2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20N6O3S/c1-4-10-7-12(20-21-6-5-18-9(21)2)13(25(3,23)24)8-11(10)14(22)19-15(16)17/h5-8,20H,4H2,1-3H3,(H4,16,17,19,22)
InChIKeyFSPRMYIKRUPUEG-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.45
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide (PubChem CID 146031867) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide
PubChem CID146031867
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide
SMILESCCc1cc(Nn2ccnc2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20N6O3S/c1-4-10-7-12(20-21-6-5-18-9(21)2)13(25(3,23)24)8-11(10)14(22)19-15(16)17/h5-8,20H,4H2,1-3H3,(H4,16,17,19,22)
InChIKeyFSPRMYIKRUPUEG-UHFFFAOYSA-N
XLogP0.45
TPSA145.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide 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)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide (CID 146031867) is N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide is CCc1cc(Nn2ccnc2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide?
The InChIKey is FSPRMYIKRUPUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S/c1-4-10-7-12(20-21-6-5-18-9(21)2)13(25(3,23)24)8-11(10)14(22)19-15(16)17/h5-8,20H,4H2,1-3H3,(H4,16,17,19,22).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide has a molecular weight of 364.43 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-[(2-methylimidazol-1-yl)amino]-5-methylsulfonylbenzamide is sourced from PubChem (CID 146031867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).