3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

C13H12FNO4S2 — CID 43402885

IUPAC3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C13H12FNO4S2/c1-15(8-9-2-4-10(14)5-3-9)21(18,19)11-6-7-20-12(11)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHFYFBJLRVHECTC-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.41
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 43402885) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID43402885
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C13H12FNO4S2/c1-15(8-9-2-4-10(14)5-3-9)21(18,19)11-6-7-20-12(11)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHFYFBJLRVHECTC-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

3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
3-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 60709103
3-[methyl(pentyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43294757
3-[2-cyanoethyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43089813
3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 25248155
3-(dibutylsulfamoyl)thiophene-2-carboxylic acid
CID 43145434
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63275642
4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
CID 61072549
N-[(4-fluorophenyl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47109851
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102749783
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
N-[[4-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 60923004

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (CID 43402885) is 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is HFYFBJLRVHECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c1-15(8-9-2-4-10(14)5-3-9)21(18,19)11-6-7-20-12(11)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic 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 3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 43402885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).