3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea

C16H23FN2O3S — CID 96562980

IUPAC3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea
SMILESC[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H23FN2O3S/c1-11-7-8-12-13(5-4-6-14(12)17)15(11)18-16(20)19(2)9-10-23(3,21)22/h4-6,11,15H,7-10H2,1-3H3,(H,18,20)/t11-,15+/m0/s1
InChIKeyOZMNUKWMQHUZGV-XHDPSFHLSA-N
MW342.44 g/mol
LogP2.14
Rot. Bonds4

About 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea

3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea (PubChem CID 96562980) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea
PubChem CID96562980
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea
SMILESC[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H23FN2O3S/c1-11-7-8-12-13(5-4-6-14(12)17)15(11)18-16(20)19(2)9-10-23(3,21)22/h4-6,11,15H,7-10H2,1-3H3,(H,18,20)/t11-,15+/m0/s1
InChIKeyOZMNUKWMQHUZGV-XHDPSFHLSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea?
The IUPAC name of 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea (CID 96562980) is 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea?
The canonical SMILES for 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea is C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N(C)CCS(C)(=O)=O.
What is the InChIKey of 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea?
The InChIKey is OZMNUKWMQHUZGV-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-11-7-8-12-13(5-4-6-14(12)17)15(11)18-16(20)19(2)9-10-23(3,21)22/h4-6,11,15H,7-10H2,1-3H3,(H,18,20)/t11-,15+/m0/s1.
What are the key properties of 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea?
3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea has a molecular weight of 342.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 96562980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).