3-methylsulfonylbenzenecarboximidamide

C8H10N2O2S — CID 14952748

IUPAC3-methylsulfonylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H3,9,10)
InChIKeyOHJRRDGKLRDSBJ-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.37
Rot. Bonds2

About 3-methylsulfonylbenzenecarboximidamide

3-methylsulfonylbenzenecarboximidamide (PubChem CID 14952748) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-methylsulfonylbenzenecarboximidamide.

Molecular Properties

Compound Name3-methylsulfonylbenzenecarboximidamide
PubChem CID14952748
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3-methylsulfonylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H3,9,10)
InChIKeyOHJRRDGKLRDSBJ-UHFFFAOYSA-N
XLogP0.37
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.37
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 3-methylsulfonylbenzenecarboximidamide 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 3-methylsulfonylbenzenecarboximidamide?
The IUPAC name of 3-methylsulfonylbenzenecarboximidamide (CID 14952748) is 3-methylsulfonylbenzenecarboximidamide.
What is the SMILES notation for 3-methylsulfonylbenzenecarboximidamide?
The canonical SMILES for 3-methylsulfonylbenzenecarboximidamide is [H]/N=C(\N)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonylbenzenecarboximidamide?
The InChIKey is OHJRRDGKLRDSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H3,9,10).
What are the key properties of 3-methylsulfonylbenzenecarboximidamide?
3-methylsulfonylbenzenecarboximidamide has a molecular weight of 198.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylbenzenecarboximidamide is sourced from PubChem (CID 14952748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).