5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid

C12H15FN2O5S — CID 81426384

IUPAC5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCCCC(N)=O)cc(C(=O)O)c1F
InChIInChI=1S/C12H15FN2O5S/c1-7-5-8(6-9(11(7)13)12(17)18)21(19,20)15-4-2-3-10(14)16/h5-6,15H,2-4H2,1H3,(H2,14,16)(H,17,18)
InChIKeyAEUYERLKNREHSD-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.38
Rot. Bonds7

About 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid

5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid (PubChem CID 81426384) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
PubChem CID81426384
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCCCC(N)=O)cc(C(=O)O)c1F
InChIInChI=1S/C12H15FN2O5S/c1-7-5-8(6-9(11(7)13)12(17)18)21(19,20)15-4-2-3-10(14)16/h5-6,15H,2-4H2,1H3,(H2,14,16)(H,17,18)
InChIKeyAEUYERLKNREHSD-UHFFFAOYSA-N
XLogP0.38
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
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-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
CID 81434533
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 81426868
2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
CID 107295136
4-[(5-amino-2-methylphenyl)sulfonylamino]butanamide
CID 60864084

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid (CID 81426384) is 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid is Cc1cc(S(=O)(=O)NCCCC(N)=O)cc(C(=O)O)c1F.
What is the InChIKey of 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid?
The InChIKey is AEUYERLKNREHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-7-5-8(6-9(11(7)13)12(17)18)21(19,20)15-4-2-3-10(14)16/h5-6,15H,2-4H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid?
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 81426384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).