[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea

C11H15BrN2O3S — CID 52921067

IUPAC[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea
SMILESCc1ccc(S(=O)(=O)C(NC(N)=O)C(C)Br)cc1
InChIInChI=1S/C11H15BrN2O3S/c1-7-3-5-9(6-4-7)18(16,17)10(8(2)12)14-11(13)15/h3-6,8,10H,1-2H3,(H3,13,14,15)
InChIKeyZDIJUHXBLNRHIB-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.55
Rot. Bonds4

About [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea

[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea (PubChem CID 52921067) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea.

Molecular Properties

Compound Name[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea
PubChem CID52921067
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea
SMILESCc1ccc(S(=O)(=O)C(NC(N)=O)C(C)Br)cc1
InChIInChI=1S/C11H15BrN2O3S/c1-7-3-5-9(6-4-7)18(16,17)10(8(2)12)14-11(13)15/h3-6,8,10H,1-2H3,(H3,13,14,15)
InChIKeyZDIJUHXBLNRHIB-UHFFFAOYSA-N
XLogP1.55
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea?
The IUPAC name of [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea (CID 52921067) is [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea.
What is the SMILES notation for [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea?
The canonical SMILES for [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea is Cc1ccc(S(=O)(=O)C(NC(N)=O)C(C)Br)cc1.
What is the InChIKey of [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea?
The InChIKey is ZDIJUHXBLNRHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-7-3-5-9(6-4-7)18(16,17)10(8(2)12)14-11(13)15/h3-6,8,10H,1-2H3,(H3,13,14,15).
What are the key properties of [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea?
[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea has a molecular weight of 335.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea is sourced from PubChem (CID 52921067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).