[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea

C11H15FN2O4S — CID 57221414

IUPAC[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(N)=O)cc1
InChIInChI=1S/C11H15FN2O4S/c1-19(17,18)8-4-2-7(3-5-8)10(15)9(6-12)14-11(13)16/h2-5,9-10,15H,6H2,1H3,(H3,13,14,16)/t9-,10-/m1/s1
InChIKeyHLQYIRMLWPIKLY-NXEZZACHSA-N
MW290.32 g/mol
LogP0.13
Rot. Bonds5

About [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea

[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea (PubChem CID 57221414) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea
PubChem CID57221414
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Name[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(N)=O)cc1
InChIInChI=1S/C11H15FN2O4S/c1-19(17,18)8-4-2-7(3-5-8)10(15)9(6-12)14-11(13)16/h2-5,9-10,15H,6H2,1H3,(H3,13,14,16)/t9-,10-/m1/s1
InChIKeyHLQYIRMLWPIKLY-NXEZZACHSA-N
XLogP0.13
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea?
The IUPAC name of [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea (CID 57221414) is [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea.
What is the SMILES notation for [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea?
The canonical SMILES for [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea is CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(N)=O)cc1.
What is the InChIKey of [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea?
The InChIKey is HLQYIRMLWPIKLY-NXEZZACHSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-19(17,18)8-4-2-7(3-5-8)10(15)9(6-12)14-11(13)16/h2-5,9-10,15H,6H2,1H3,(H3,13,14,16)/t9-,10-/m1/s1.
What are the key properties of [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea?
[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea has a molecular weight of 290.32 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea is sourced from PubChem (CID 57221414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).