methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate

C13H18FNO4S — CID 81350625

IUPACmethyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-10(11-5-7-12(14)8-6-11)15-20(17,18)9-3-4-13(16)19-2/h5-8,10,15H,3-4,9H2,1-2H3/t10-/m0/s1
InChIKeyBDWBPRSEJHUITP-JTQLQIEISA-N
MW303.36 g/mol
LogP1.76
Rot. Bonds7

About methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate

methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate (PubChem CID 81350625) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
PubChem CID81350625
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-10(11-5-7-12(14)8-6-11)15-20(17,18)9-3-4-13(16)19-2/h5-8,10,15H,3-4,9H2,1-2H3/t10-/m0/s1
InChIKeyBDWBPRSEJHUITP-JTQLQIEISA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl]butanoate
CID 81353565
methyl 4-[1-(4-fluorophenyl)propan-2-ylsulfamoyl]butanoate
CID 62995687
N-[(1S)-1-(4-fluorophenyl)ethyl]propane-1-sulfonamide
CID 81349430
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]butanoate
CID 103943303
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[1-(4-fluorophenyl)propylamino]butanoate
CID 54920511
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[1-(5-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]butanoate
CID 112697354
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
CID 104854823

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate?
The IUPAC name of methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate (CID 81350625) is methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate?
The InChIKey is BDWBPRSEJHUITP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-10(11-5-7-12(14)8-6-11)15-20(17,18)9-3-4-13(16)19-2/h5-8,10,15H,3-4,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate?
methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate has a molecular weight of 303.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate is sourced from PubChem (CID 81350625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).