1-butyl-3-(4-methylphenyl)sulfonylurea

C12H18N2O3S — CID 5505

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IUPAC1-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyJLRGJRBPOGGCBT-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.78
Rot. Bonds5

About 1-butyl-3-(4-methylphenyl)sulfonylurea

1-butyl-3-(4-methylphenyl)sulfonylurea (PubChem CID 5505) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-butyl-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(4-methylphenyl)sulfonylurea
PubChem CID5505
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyJLRGJRBPOGGCBT-UHFFFAOYSA-N
XLogP1.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.78
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

Glycyclamide
CID 12628
N-[2-[4-(aminosulphonyl)phenyl]ethyl]acetamide
CID 745994
N-Butyl-p-toluenesulfonamide
CID 61285
4-(2-((Cyclohexylcarbamoyl)amino)ethyl)benzenesulfonamide
CID 841429
Tolbutamide Sodium
CID 23690448
Benzenesulfonamide, N-(3-(dimethylamino)propyl)-4-methyl-
CID 202375
Tolpentamide
CID 3083671
N-((4-(Aminosulphonyl)phenyl)methyl)acetamide
CID 74833
N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)acetamide
CID 2186028
4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 3674522
Phenbutamide
CID 18466
Glyoctamide
CID 13953

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(4-methylphenyl)sulfonylurea (CID 5505) is 1-butyl-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(4-methylphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-(4-methylphenyl)sulfonylurea?
The InChIKey is JLRGJRBPOGGCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(4-methylphenyl)sulfonylurea?
1-butyl-3-(4-methylphenyl)sulfonylurea has a molecular weight of 270.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 5505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).