1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea

C17H16FN3O4S — CID 71740307

IUPAC1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S/c1-11(2)20-17(22)21-26(23,24)16-9-12(10-19)3-8-15(16)25-14-6-4-13(18)5-7-14/h3-9,11H,1-2H3,(H2,20,21,22)
InChIKeyITWJEJOCAHTSDD-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.89
Rot. Bonds5

About 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea

1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea (PubChem CID 71740307) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea
PubChem CID71740307
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S/c1-11(2)20-17(22)21-26(23,24)16-9-12(10-19)3-8-15(16)25-14-6-4-13(18)5-7-14/h3-9,11H,1-2H3,(H2,20,21,22)
InChIKeyITWJEJOCAHTSDD-UHFFFAOYSA-N
XLogP2.89
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea 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-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea (CID 71740307) is 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea is CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The InChIKey is ITWJEJOCAHTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-11(2)20-17(22)21-26(23,24)16-9-12(10-19)3-8-15(16)25-14-6-4-13(18)5-7-14/h3-9,11H,1-2H3,(H2,20,21,22).
What are the key properties of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea has a molecular weight of 377.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 71740307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).