4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid

C11H14FNO4S — CID 63000374

IUPAC4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
SMILESCC(C)CS(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H14FNO4S/c1-7(2)6-18(16,17)13-10-5-8(11(14)15)3-4-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyBMPGGWIHMLEXBM-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.92
Rot. Bonds5

About 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid

4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid (PubChem CID 63000374) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
PubChem CID63000374
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
SMILESCC(C)CS(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H14FNO4S/c1-7(2)6-18(16,17)13-10-5-8(11(14)15)3-4-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyBMPGGWIHMLEXBM-UHFFFAOYSA-N
XLogP1.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63820852
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
CID 63664744
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
CID 60828347
N-(2-fluoro-4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 64786303
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid (CID 63000374) is 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid is CC(C)CS(=O)(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid?
The InChIKey is BMPGGWIHMLEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-7(2)6-18(16,17)13-10-5-8(11(14)15)3-4-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid?
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid is sourced from PubChem (CID 63000374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).