1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea

C12H18N2O4S — CID 2811580

IUPAC1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea
SMILESCCCNC(=O)Nc1cc(S(=O)(=O)CC)ccc1O
InChIInChI=1S/C12H18N2O4S/c1-3-7-13-12(16)14-10-8-9(5-6-11(10)15)19(17,18)4-2/h5-6,8,15H,3-4,7H2,1-2H3,(H2,13,14,16)
InChIKeyWWJXFHSILZNJKC-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.72
Rot. Bonds5

About 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea

1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea (PubChem CID 2811580) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea.

Molecular Properties

Compound Name1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea
PubChem CID2811580
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea
SMILESCCCNC(=O)Nc1cc(S(=O)(=O)CC)ccc1O
InChIInChI=1S/C12H18N2O4S/c1-3-7-13-12(16)14-10-8-9(5-6-11(10)15)19(17,18)4-2/h5-6,8,15H,3-4,7H2,1-2H3,(H2,13,14,16)
InChIKeyWWJXFHSILZNJKC-UHFFFAOYSA-N
XLogP1.72
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea 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 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea?
The IUPAC name of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea (CID 2811580) is 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea.
What is the SMILES notation for 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea?
The canonical SMILES for 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea is CCCNC(=O)Nc1cc(S(=O)(=O)CC)ccc1O.
What is the InChIKey of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea?
The InChIKey is WWJXFHSILZNJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-7-13-12(16)14-10-8-9(5-6-11(10)15)19(17,18)4-2/h5-6,8,15H,3-4,7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea?
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea has a molecular weight of 286.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-propylurea is sourced from PubChem (CID 2811580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).