4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C9H10BrN3O3S — CID 23359276

IUPAC4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Br
InChIInChI=1S/C9H10BrN3O3S/c1-17(15,16)7-4-5(2-3-6(7)10)8(14)13-9(11)12/h2-4H,1H3,(H4,11,12,13,14)
InChIKeyPWHJRANRUUKGBX-UHFFFAOYSA-N
MW320.17 g/mol
LogP0.27
Rot. Bonds2

About 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 23359276) has the molecular formula C9H10BrN3O3S and a molecular weight of 320.17 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID23359276
Molecular FormulaC9H10BrN3O3S
Molecular Weight320.17 g/mol
Exact Mass318.96
IUPAC Name4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Br
InChIInChI=1S/C9H10BrN3O3S/c1-17(15,16)7-4-5(2-3-6(7)10)8(14)13-9(11)12/h2-4H,1H3,(H4,11,12,13,14)
InChIKeyPWHJRANRUUKGBX-UHFFFAOYSA-N
XLogP0.27
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 50.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 23359276) is 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Br.
What is the InChIKey of 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is PWHJRANRUUKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O3S/c1-17(15,16)7-4-5(2-3-6(7)10)8(14)13-9(11)12/h2-4H,1H3,(H4,11,12,13,14).
What are the key properties of 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 320.17 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 23359276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).