3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid

C13H17FN2O4S — CID 79177473

IUPAC3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
SMILESCN1CCC(CNS(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H17FN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)12-3-2-10(13(17)18)6-11(12)14/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyUCHASUDGIBJZCU-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.75
Rot. Bonds5

About 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid

3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 79177473) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
PubChem CID79177473
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
SMILESCN1CCC(CNS(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H17FN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)12-3-2-10(13(17)18)6-11(12)14/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyUCHASUDGIBJZCU-UHFFFAOYSA-N
XLogP0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60855213
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 106052902
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 154741645

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid (CID 79177473) is 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid is CN1CCC(CNS(=O)(=O)c2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is UCHASUDGIBJZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)12-3-2-10(13(17)18)6-11(12)14/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid?
3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 79177473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).