1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea

C13H19N3O4S — CID 108912788

IUPAC1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C13H19N3O4S/c14-21(18,19)12-3-1-11(2-4-12)16-13(17)15-9-10-5-7-20-8-6-10/h1-4,10H,5-9H2,(H2,14,18,19)(H2,15,16,17)
InChIKeyJWUZNUBZIFIWSA-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.88
Rot. Bonds4

About 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea

1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 108912788) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea
PubChem CID108912788
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C13H19N3O4S/c14-21(18,19)12-3-1-11(2-4-12)16-13(17)15-9-10-5-7-20-8-6-10/h1-4,10H,5-9H2,(H2,14,18,19)(H2,15,16,17)
InChIKeyJWUZNUBZIFIWSA-UHFFFAOYSA-N
XLogP0.88
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea 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-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea (CID 108912788) is 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is JWUZNUBZIFIWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-21(18,19)12-3-1-11(2-4-12)16-13(17)15-9-10-5-7-20-8-6-10/h1-4,10H,5-9H2,(H2,14,18,19)(H2,15,16,17).
What are the key properties of 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea?
1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 313.38 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 108912788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).