1-(4-chlorophenyl)sulfonyl-3-hexylurea

C13H19ClN2O3S — CID 119056344

IUPAC1-(4-chlorophenyl)sulfonyl-3-hexylurea
SMILESCCCCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O3S/c1-2-3-4-5-10-15-13(17)16-20(18,19)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3,(H2,15,16,17)
InChIKeyGDRNUGMZLVMXCY-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.91
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-3-hexylurea

1-(4-chlorophenyl)sulfonyl-3-hexylurea (PubChem CID 119056344) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-hexylurea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-hexylurea
PubChem CID119056344
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-hexylurea
SMILESCCCCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O3S/c1-2-3-4-5-10-15-13(17)16-20(18,19)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3,(H2,15,16,17)
InChIKeyGDRNUGMZLVMXCY-UHFFFAOYSA-N
XLogP2.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)sulfonyl-3-hexylurea 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 1-(4-chlorophenyl)sulfonyl-3-hexylurea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-hexylurea (CID 119056344) is 1-(4-chlorophenyl)sulfonyl-3-hexylurea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-hexylurea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-hexylurea is CCCCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-hexylurea?
The InChIKey is GDRNUGMZLVMXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-2-3-4-5-10-15-13(17)16-20(18,19)12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-hexylurea?
1-(4-chlorophenyl)sulfonyl-3-hexylurea has a molecular weight of 318.83 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-hexylurea is sourced from PubChem (CID 119056344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).