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

C13H13NO4S2 — CID 43090749

IUPAC3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2ccsc2C(=O)O)cc1
InChIInChI=1S/C13H13NO4S2/c1-9-2-4-10(5-3-9)8-14-20(17,18)11-6-7-19-12(11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyQCVHFKPGRIAIHT-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds5

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

3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 43090749) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID43090749
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2ccsc2C(=O)O)cc1
InChIInChI=1S/C13H13NO4S2/c1-9-2-4-10(5-3-9)8-14-20(17,18)11-6-7-19-12(11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyQCVHFKPGRIAIHT-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid (CID 43090749) is 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid is Cc1ccc(CNS(=O)(=O)c2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is QCVHFKPGRIAIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-2-4-10(5-3-9)8-14-20(17,18)11-6-7-19-12(11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 43090749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).