methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate

C14H20FNO4S — CID 129392760

IUPACmethyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CS(=O)(=O)NC(C)(C)c1cccc(F)c1
InChIInChI=1S/C14H20FNO4S/c1-10(13(17)20-4)9-21(18,19)16-14(2,3)11-6-5-7-12(15)8-11/h5-8,10,16H,9H2,1-4H3/t10-/m1/s1
InChIKeyZILSPSCBCNMCCC-SNVBAGLBSA-N
MW317.38 g/mol
LogP1.79
Rot. Bonds6

About methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate

methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate (PubChem CID 129392760) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate
PubChem CID129392760
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Namemethyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CS(=O)(=O)NC(C)(C)c1cccc(F)c1
InChIInChI=1S/C14H20FNO4S/c1-10(13(17)20-4)9-21(18,19)16-14(2,3)11-6-5-7-12(15)8-11/h5-8,10,16H,9H2,1-4H3/t10-/m1/s1
InChIKeyZILSPSCBCNMCCC-SNVBAGLBSA-N
XLogP1.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(3-fluorophenyl)propan-2-yl]-2-methylpropanamide
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methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
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methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
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ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
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3-amino-N-[2-(3-fluorophenyl)propan-2-yl]-3-phenylpropanamide
CID 119951809
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
2-(3-fluorophenyl)-2-methoxypropan-1-ol
CID 105441079
3-[(3-fluorophenyl)sulfamoyl]-N-(2-hydroxy-2-methylpropyl)-2-methylpropanamide
CID 110626814
methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
CID 124588411
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate (CID 129392760) is methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate is COC(=O)[C@H](C)CS(=O)(=O)NC(C)(C)c1cccc(F)c1.
What is the InChIKey of methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate?
The InChIKey is ZILSPSCBCNMCCC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-10(13(17)20-4)9-21(18,19)16-14(2,3)11-6-5-7-12(15)8-11/h5-8,10,16H,9H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate?
methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate has a molecular weight of 317.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(3-fluorophenyl)propan-2-ylsulfamoyl]-2-methylpropanoate is sourced from PubChem (CID 129392760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).