5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid

C11H15FN2O3S — CID 113487222

IUPAC5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
SMILESCS(=O)CCCNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C11H15FN2O3S/c1-18(17)4-2-3-14-10-6-8(12)7(11(15)16)5-9(10)13/h5-6,14H,2-4,13H2,1H3,(H,15,16)
InChIKeyOCGDPGKQICUBTK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.29
Rot. Bonds6

About 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid

5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid (PubChem CID 113487222) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
PubChem CID113487222
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
SMILESCS(=O)CCCNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C11H15FN2O3S/c1-18(17)4-2-3-14-10-6-8(12)7(11(15)16)5-9(10)13/h5-6,14H,2-4,13H2,1H3,(H,15,16)
InChIKeyOCGDPGKQICUBTK-UHFFFAOYSA-N
XLogP1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
CID 106234211
5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
CID 113487107
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 113394261
4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
CID 102931661
ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
CID 113480458
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
5-amino-6-(3-methylsulfinylpropylamino)pyridine-2-carboxylic acid
CID 114407985

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid (CID 113487222) is 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid is CS(=O)CCCNc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid?
The InChIKey is OCGDPGKQICUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-18(17)4-2-3-14-10-6-8(12)7(11(15)16)5-9(10)13/h5-6,14H,2-4,13H2,1H3,(H,15,16).
What are the key properties of 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid?
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid is sourced from PubChem (CID 113487222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).