4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid

C11H14FNO5S — CID 63290128

IUPAC4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
SMILESCOCCCS(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H14FNO5S/c1-18-5-2-6-19(16,17)13-10-7-8(11(14)15)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyUSBSVBCGKDKOGZ-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.30
Rot. Bonds7

About 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid

4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid (PubChem CID 63290128) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
PubChem CID63290128
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Name4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
SMILESCOCCCS(=O)(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H14FNO5S/c1-18-5-2-6-19(16,17)13-10-7-8(11(14)15)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyUSBSVBCGKDKOGZ-UHFFFAOYSA-N
XLogP1.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.30
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

4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
CID 63820852
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
CID 63664744
4-chloro-3-(2-methoxyethylsulfonylamino)benzoic acid
CID 55010075
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
CID 55009840
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 63190339
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
N-(3-bromo-4-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 104779607
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid (CID 63290128) is 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid is COCCCS(=O)(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid?
The InChIKey is USBSVBCGKDKOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-18-5-2-6-19(16,17)13-10-7-8(11(14)15)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid?
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid is sourced from PubChem (CID 63290128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).