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

C13H20N2O3S — CID 15716437

IUPAC3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-5-10-14-13(16)15(3)19(17,18)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16)
InChIKeyDDIOPQLANRBSLP-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.13
Rot. Bonds5

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

3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea (PubChem CID 15716437) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea
PubChem CID15716437
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-5-10-14-13(16)15(3)19(17,18)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16)
InChIKeyDDIOPQLANRBSLP-UHFFFAOYSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea 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 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea?
The IUPAC name of 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea (CID 15716437) is 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea is CCCCNC(=O)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea?
The InChIKey is DDIOPQLANRBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-5-10-14-13(16)15(3)19(17,18)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16).
What are the key properties of 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea?
3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea has a molecular weight of 284.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 15716437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).