3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid

C13H12FNO4S2 — CID 114915206

IUPAC3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H12FNO4S2/c1-8-6-20-12(13(16)17)11(8)15-21(18,19)7-9-2-4-10(14)5-3-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyPSPHIPNLAUCXAA-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.84
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid

3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114915206) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid
PubChem CID114915206
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H12FNO4S2/c1-8-6-20-12(13(16)17)11(8)15-21(18,19)7-9-2-4-10(14)5-3-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyPSPHIPNLAUCXAA-UHFFFAOYSA-N
XLogP2.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid (CID 114915206) is 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is PSPHIPNLAUCXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c1-8-6-20-12(13(16)17)11(8)15-21(18,19)7-9-2-4-10(14)5-3-9/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid?
3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 329.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfonylamino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).