1-(2-methylsulfonylphenyl)-3-pentylurea

C13H20N2O3S — CID 47033227

IUPAC1-(2-methylsulfonylphenyl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-3-4-7-10-14-13(16)15-11-8-5-6-9-12(11)19(2,17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,14,15,16)
InChIKeyPTNHLVAHYOXGNE-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.40
Rot. Bonds6

About 1-(2-methylsulfonylphenyl)-3-pentylurea

1-(2-methylsulfonylphenyl)-3-pentylurea (PubChem CID 47033227) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)-3-pentylurea.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)-3-pentylurea
PubChem CID47033227
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(2-methylsulfonylphenyl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-3-4-7-10-14-13(16)15-11-8-5-6-9-12(11)19(2,17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,14,15,16)
InChIKeyPTNHLVAHYOXGNE-UHFFFAOYSA-N
XLogP2.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-3-nonylurea
CID 177454724
1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea
CID 71914641
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-amino-N-(2-methylsulfonylphenyl)hexanamide
CID 54928189
1-dodecyl-3-phenylurea
CID 3697946
2-[2-(hexylcarbamoylamino)phenyl]-N,N-dimethylacetamide
CID 60577078
1-[2-(ethoxymethyl)phenyl]-3-hexylurea
CID 60562677
1-(1H-indol-4-yl)-3-pentylurea
CID 51132800
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
CID 134001741
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
1-(1-hydroxypropan-2-yl)-3-(2-methylsulfonylphenyl)urea
CID 51080334
1-butyl-3-(2-methyl-3-pyridinyl)urea
CID 115667861

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)-3-pentylurea?
The IUPAC name of 1-(2-methylsulfonylphenyl)-3-pentylurea (CID 47033227) is 1-(2-methylsulfonylphenyl)-3-pentylurea.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)-3-pentylurea?
The canonical SMILES for 1-(2-methylsulfonylphenyl)-3-pentylurea is CCCCCNC(=O)Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylphenyl)-3-pentylurea?
The InChIKey is PTNHLVAHYOXGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-7-10-14-13(16)15-11-8-5-6-9-12(11)19(2,17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-methylsulfonylphenyl)-3-pentylurea?
1-(2-methylsulfonylphenyl)-3-pentylurea has a molecular weight of 284.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)-3-pentylurea is sourced from PubChem (CID 47033227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).