methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate

C12H16FNO5S — CID 103833409

IUPACmethyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
SMILESCOCC(C)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C12H16FNO5S/c1-8(7-18-2)14-20(16,17)11-6-9(13)4-5-10(11)12(15)19-3/h4-6,8,14H,7H2,1-3H3
InChIKeyKAWXHWGDFROWPW-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.93
Rot. Bonds6

About methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate

methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate (PubChem CID 103833409) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
PubChem CID103833409
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Namemethyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
SMILESCOCC(C)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C12H16FNO5S/c1-8(7-18-2)14-20(16,17)11-6-9(13)4-5-10(11)12(15)19-3/h4-6,8,14H,7H2,1-3H3
InChIKeyKAWXHWGDFROWPW-UHFFFAOYSA-N
XLogP0.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
2-(aminomethyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114141046
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977
methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate
CID 103835888
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate (CID 103833409) is methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate is COCC(C)NS(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate?
The InChIKey is KAWXHWGDFROWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8(7-18-2)14-20(16,17)11-6-9(13)4-5-10(11)12(15)19-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate?
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate has a molecular weight of 305.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 103833409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).