3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea

C15H21FN2O4S — CID 126831659

IUPAC3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
SMILESCN(CC1CCCOC1)C(=O)Nc1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C15H21FN2O4S/c1-18(9-11-5-4-8-22-10-11)15(19)17-13-7-3-6-12(16)14(13)23(2,20)21/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,17,19)
InChIKeyNUXFYEAVNIQKRB-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.12
Rot. Bonds4

About 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea

3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea (PubChem CID 126831659) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
PubChem CID126831659
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
SMILESCN(CC1CCCOC1)C(=O)Nc1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C15H21FN2O4S/c1-18(9-11-5-4-8-22-10-11)15(19)17-13-7-3-6-12(16)14(13)23(2,20)21/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,17,19)
InChIKeyNUXFYEAVNIQKRB-UHFFFAOYSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
The IUPAC name of 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea (CID 126831659) is 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea.
What is the SMILES notation for 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
The canonical SMILES for 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea is CN(CC1CCCOC1)C(=O)Nc1cccc(F)c1S(C)(=O)=O.
What is the InChIKey of 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
The InChIKey is NUXFYEAVNIQKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-18(9-11-5-4-8-22-10-11)15(19)17-13-7-3-6-12(16)14(13)23(2,20)21/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea?
3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea has a molecular weight of 344.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea is sourced from PubChem (CID 126831659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).