1-benzyl-3-methylsulfonylurea

C9H12N2O3S — CID 67748714

IUPAC1-benzyl-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C9H12N2O3S/c1-15(13,14)11-9(12)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
InChIKeyUEBVFBCFVQWDGI-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.45
Rot. Bonds3

About 1-benzyl-3-methylsulfonylurea

1-benzyl-3-methylsulfonylurea (PubChem CID 67748714) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-benzyl-3-methylsulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-methylsulfonylurea
PubChem CID67748714
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-benzyl-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C9H12N2O3S/c1-15(13,14)11-9(12)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
InChIKeyUEBVFBCFVQWDGI-UHFFFAOYSA-N
XLogP0.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylsulfonylurea?
The IUPAC name of 1-benzyl-3-methylsulfonylurea (CID 67748714) is 1-benzyl-3-methylsulfonylurea.
What is the SMILES notation for 1-benzyl-3-methylsulfonylurea?
The canonical SMILES for 1-benzyl-3-methylsulfonylurea is CS(=O)(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-methylsulfonylurea?
The InChIKey is UEBVFBCFVQWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-15(13,14)11-9(12)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12).
What are the key properties of 1-benzyl-3-methylsulfonylurea?
1-benzyl-3-methylsulfonylurea has a molecular weight of 228.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylsulfonylurea is sourced from PubChem (CID 67748714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).