2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide

C9H9Cl2N3O3S — CID 10638661

IUPAC2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2N3O3S/c1-18(16,17)7-2-4(5(10)3-6(7)11)8(15)14-9(12)13/h2-3H,1H3,(H4,12,13,14,15)
InChIKeyOFHZCJSZEUABAV-UHFFFAOYSA-N
MW310.16 g/mol
LogP0.81
Rot. Bonds2

About 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide

2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide (PubChem CID 10638661) has the molecular formula C9H9Cl2N3O3S and a molecular weight of 310.16 g/mol. Its IUPAC name is 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
PubChem CID10638661
Molecular FormulaC9H9Cl2N3O3S
Molecular Weight310.16 g/mol
Exact Mass308.97
IUPAC Name2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2N3O3S/c1-18(16,17)7-2-4(5(10)3-6(7)11)8(15)14-9(12)13/h2-3H,1H3,(H4,12,13,14,15)
InChIKeyOFHZCJSZEUABAV-UHFFFAOYSA-N
XLogP0.81
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-(diaminomethylidene)-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 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide (CID 10638661) is 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The InChIKey is OFHZCJSZEUABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O3S/c1-18(16,17)7-2-4(5(10)3-6(7)11)8(15)14-9(12)13/h2-3H,1H3,(H4,12,13,14,15).
What are the key properties of 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide has a molecular weight of 310.16 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide is sourced from PubChem (CID 10638661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).