3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid

C12H16FNO5S — CID 43510409

IUPAC3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
SMILESCOCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C12H16FNO5S/c1-7(6-19-3)14-20(17,18)11-5-9(12(15)16)4-10(13)8(11)2/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyDESMPMMNSTXMGY-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.15
Rot. Bonds6

About 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid

3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid (PubChem CID 43510409) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
PubChem CID43510409
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
SMILESCOCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C12H16FNO5S/c1-7(6-19-3)14-20(17,18)11-5-9(12(15)16)4-10(13)8(11)2/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyDESMPMMNSTXMGY-UHFFFAOYSA-N
XLogP1.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654423
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid
CID 99981112

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid (CID 43510409) is 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid is COCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is DESMPMMNSTXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-7(6-19-3)14-20(17,18)11-5-9(12(15)16)4-10(13)8(11)2/h4-5,7,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 43510409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).