2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid

C13H17FN2O4S — CID 81426517

IUPAC2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NC2CCN(C)C2)cc(C(=O)O)c1F
InChIInChI=1S/C13H17FN2O4S/c1-8-5-10(6-11(12(8)14)13(17)18)21(19,20)15-9-3-4-16(2)7-9/h5-6,9,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyUIBCIUSRONZUOW-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.81
Rot. Bonds4

About 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid

2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid (PubChem CID 81426517) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
PubChem CID81426517
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NC2CCN(C)C2)cc(C(=O)O)c1F
InChIInChI=1S/C13H17FN2O4S/c1-8-5-10(6-11(12(8)14)13(17)18)21(19,20)15-9-3-4-16(2)7-9/h5-6,9,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyUIBCIUSRONZUOW-UHFFFAOYSA-N
XLogP0.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid (CID 81426517) is 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)NC2CCN(C)C2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is UIBCIUSRONZUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-8-5-10(6-11(12(8)14)13(17)18)21(19,20)15-9-3-4-16(2)7-9/h5-6,9,15H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81426517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).