3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid

C12H16FNO4S — CID 43510378

IUPAC3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C12H16FNO4S/c1-7(2)6-14-19(17,18)11-5-9(12(15)16)4-10(13)8(11)3/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyJEZYMONGLQYEJK-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.77
Rot. Bonds5

About 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid

3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid (PubChem CID 43510378) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
PubChem CID43510378
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C12H16FNO4S/c1-7(2)6-14-19(17,18)11-5-9(12(15)16)4-10(13)8(11)3/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyJEZYMONGLQYEJK-UHFFFAOYSA-N
XLogP1.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid (CID 43510378) is 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
The InChIKey is JEZYMONGLQYEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7(2)6-14-19(17,18)11-5-9(12(15)16)4-10(13)8(11)3/h4-5,7,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 43510378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).