4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

C13H12FNO4S2 — CID 43238358

IUPAC4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(Cc1cccs1)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H12FNO4S2/c1-15(8-10-3-2-6-20-10)21(18,19)12-7-9(13(16)17)4-5-11(12)14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHCMRLCASBANRGQ-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.41
Rot. Bonds5

About 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 43238358) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID43238358
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(Cc1cccs1)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H12FNO4S2/c1-15(8-10-3-2-6-20-10)21(18,19)12-7-9(13(16)17)4-5-11(12)14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHCMRLCASBANRGQ-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238130
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375
4-fluoro-3-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43396637
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-fluoro-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47148979
2-bromo-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47304230
5-amino-2-chloro-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61111716
5-(aminomethyl)-2,3-difluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 105119593
2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
4-bromo-3-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 113242535
2-bromo-4,5-dimethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9188295
2,4-dibromo-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47304794

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (CID 43238358) is 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is CN(Cc1cccs1)S(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is HCMRLCASBANRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c1-15(8-10-3-2-6-20-10)21(18,19)12-7-9(13(16)17)4-5-11(12)14/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 329.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).