2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid

C11H14FNO4S — CID 79522433

IUPAC2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
SMILESCS(=O)(=O)CCCNc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H14FNO4S/c1-18(16,17)7-3-6-13-9-5-2-4-8(12)10(9)11(14)15/h2,4-5,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyQPNWPEVALQTHFZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.37
Rot. Bonds6

About 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid

2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid (PubChem CID 79522433) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
PubChem CID79522433
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
SMILESCS(=O)(=O)CCCNc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H14FNO4S/c1-18(16,17)7-3-6-13-9-5-2-4-8(12)10(9)11(14)15/h2,4-5,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyQPNWPEVALQTHFZ-UHFFFAOYSA-N
XLogP1.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(3-sulfamoylpropylamino)benzoic acid
CID 79522120
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-fluoro-6-(prop-2-ynylamino)benzoic acid
CID 79522669
2-fluoro-6-[2-(4-fluorophenyl)ethylamino]benzoic acid
CID 79521946
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]benzoic acid
CID 79523169
1-[2-[2-(benzenesulfonyl)ethylamino]-6-fluorophenyl]ethanone
CID 75442202
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
2-fluoro-6-(sulfamoylamino)benzoic acid
CID 114958773
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
2,3-difluoro-N-(2-methylsulfonylethyl)benzamide
CID 62650533

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid (CID 79522433) is 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid is CS(=O)(=O)CCCNc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid?
The InChIKey is QPNWPEVALQTHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-18(16,17)7-3-6-13-9-5-2-4-8(12)10(9)11(14)15/h2,4-5,13H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid?
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid is sourced from PubChem (CID 79522433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).