1-(benzenesulfonyl)-3-pentylurea

C12H18N2O3S — CID 70503180

IUPAC1-(benzenesulfonyl)-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18N2O3S/c1-2-3-7-10-13-12(15)14-18(16,17)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H2,13,14,15)
InChIKeyCEDOZDHKXSPOPC-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.86
Rot. Bonds6

About 1-(benzenesulfonyl)-3-pentylurea

1-(benzenesulfonyl)-3-pentylurea (PubChem CID 70503180) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-pentylurea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-pentylurea
PubChem CID70503180
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(benzenesulfonyl)-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18N2O3S/c1-2-3-7-10-13-12(15)14-18(16,17)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H2,13,14,15)
InChIKeyCEDOZDHKXSPOPC-UHFFFAOYSA-N
XLogP1.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.86
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-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(benzenesulfonyl)-3-(2-methylsulfonylethyl)urea
CID 54774362
1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea
CID 77140945
[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
CID 67821982
N-tridecylbenzenesulfonamide
CID 3514704
1-(benzenesulfonyl)-2,3-dibutylguanidine
CID 2317105
1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea
CID 19966722

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-pentylurea?
The IUPAC name of 1-(benzenesulfonyl)-3-pentylurea (CID 70503180) is 1-(benzenesulfonyl)-3-pentylurea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-pentylurea?
The canonical SMILES for 1-(benzenesulfonyl)-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-pentylurea?
The InChIKey is CEDOZDHKXSPOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-3-7-10-13-12(15)14-18(16,17)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H2,13,14,15).
What are the key properties of 1-(benzenesulfonyl)-3-pentylurea?
1-(benzenesulfonyl)-3-pentylurea has a molecular weight of 270.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-pentylurea is sourced from PubChem (CID 70503180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).