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

C16H22FNO3S — CID 129422325

IUPAC(2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESC[C@H](CS(C)(=O)=O)C(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C
InChIInChI=1S/C16H22FNO3S/c1-10-7-8-12-13(5-4-6-14(12)17)15(10)18-16(19)11(2)9-22(3,20)21/h4-6,10-11,15H,7-9H2,1-3H3,(H,18,19)/t10-,11-,15-/m1/s1
InChIKeyJKPWCKDLGSDKQK-UEKVPHQBSA-N
MW327.42 g/mol
LogP2.25
Rot. Bonds4

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

(2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 129422325) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide
PubChem CID129422325
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name(2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESC[C@H](CS(C)(=O)=O)C(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C
InChIInChI=1S/C16H22FNO3S/c1-10-7-8-12-13(5-4-6-14(12)17)15(10)18-16(19)11(2)9-22(3,20)21/h4-6,10-11,15H,7-9H2,1-3H3,(H,18,19)/t10-,11-,15-/m1/s1
InChIKeyJKPWCKDLGSDKQK-UEKVPHQBSA-N
XLogP2.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(methylsulfamoyl)acetamide
CID 96967900
3-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-methyl-1-(2-methylsulfonylethyl)urea
CID 96562980
2-amino-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide;hydrochloride
CID 119329773
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-hydroxybutyl)urea
CID 111861118
2-(4-acetamidophenyl)-N-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95974141
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-hydroxypropyl)urea
CID 111861119
4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid
CID 122005494
N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111861112
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(2-hydroxy-3-methoxypropyl)urea
CID 111861110
5-amino-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylbenzamide
CID 120634471
1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 124729881
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-propanoylpyrrolidin-3-yl)urea
CID 71917527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide (CID 129422325) is (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide is C[C@H](CS(C)(=O)=O)C(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C.
What is the InChIKey of (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide?
The InChIKey is JKPWCKDLGSDKQK-UEKVPHQBSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-10-7-8-12-13(5-4-6-14(12)17)15(10)18-16(19)11(2)9-22(3,20)21/h4-6,10-11,15H,7-9H2,1-3H3,(H,18,19)/t10-,11-,15-/m1/s1.
What are the key properties of (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide?
(2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 327.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 129422325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).