methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate

C13H18FNO4S — CID 61460454

IUPACmethyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C13H18FNO4S/c1-15(10-11-6-3-4-7-12(11)14)20(17,18)9-5-8-13(16)19-2/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyQJPNKRHCKWXHJO-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.54
Rot. Bonds7

About methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate

methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate (PubChem CID 61460454) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate
PubChem CID61460454
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C13H18FNO4S/c1-15(10-11-6-3-4-7-12(11)14)20(17,18)9-5-8-13(16)19-2/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyQJPNKRHCKWXHJO-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(2-fluorophenyl)methyl]-N-methylbutane-1-sulfonamide
CID 54952198
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
CID 61460661
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
methyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]pentanoate
CID 60591384
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]butanoate
CID 107198654
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate (CID 61460454) is methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)Cc1ccccc1F.
What is the InChIKey of methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate?
The InChIKey is QJPNKRHCKWXHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-15(10-11-6-3-4-7-12(11)14)20(17,18)9-5-8-13(16)19-2/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate?
methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate has a molecular weight of 303.35 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate is sourced from PubChem (CID 61460454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).