1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea

C14H19FN2O4S — CID 126831660

IUPAC1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea
SMILESCC1(CNC(=O)Nc2cccc(F)c2S(C)(=O)=O)CCOC1
InChIInChI=1S/C14H19FN2O4S/c1-14(6-7-21-9-14)8-16-13(18)17-11-5-3-4-10(15)12(11)22(2,19)20/h3-5H,6-9H2,1-2H3,(H2,16,17,18)
InChIKeyORWHHVCQMOHOSM-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.78
Rot. Bonds4

About 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea

1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea (PubChem CID 126831660) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea
PubChem CID126831660
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea
SMILESCC1(CNC(=O)Nc2cccc(F)c2S(C)(=O)=O)CCOC1
InChIInChI=1S/C14H19FN2O4S/c1-14(6-7-21-9-14)8-16-13(18)17-11-5-3-4-10(15)12(11)22(2,19)20/h3-5H,6-9H2,1-2H3,(H2,16,17,18)
InChIKeyORWHHVCQMOHOSM-UHFFFAOYSA-N
XLogP1.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea?
The IUPAC name of 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea (CID 126831660) is 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea?
The canonical SMILES for 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea is CC1(CNC(=O)Nc2cccc(F)c2S(C)(=O)=O)CCOC1.
What is the InChIKey of 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea?
The InChIKey is ORWHHVCQMOHOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-14(6-7-21-9-14)8-16-13(18)17-11-5-3-4-10(15)12(11)22(2,19)20/h3-5H,6-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea?
1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea has a molecular weight of 330.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea is sourced from PubChem (CID 126831660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).