1-(benzenesulfonyl)-3-butylurea

C11H16N2O3S — CID 18466

💊View drug profile → phenbutamide
IUPAC1-(benzenesulfonyl)-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
InChIKeyAFOGBLYPWJJVAL-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.47
Rot. Bonds5

About 1-(benzenesulfonyl)-3-butylurea

1-(benzenesulfonyl)-3-butylurea (PubChem CID 18466) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-butylurea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-butylurea
PubChem CID18466
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-(benzenesulfonyl)-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
InChIKeyAFOGBLYPWJJVAL-UHFFFAOYSA-N
XLogP1.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-butylurea?
The IUPAC name of 1-(benzenesulfonyl)-3-butylurea (CID 18466) is 1-(benzenesulfonyl)-3-butylurea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-butylurea?
The canonical SMILES for 1-(benzenesulfonyl)-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-butylurea?
The InChIKey is AFOGBLYPWJJVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14).
What are the key properties of 1-(benzenesulfonyl)-3-butylurea?
1-(benzenesulfonyl)-3-butylurea has a molecular weight of 256.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-butylurea is sourced from PubChem (CID 18466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).