5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid

C16H19NO4S2 — CID 56798234

IUPAC5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C16H19NO4S2/c1-16(2,3)12-5-7-13(8-6-12)17(4)23(20,21)14-9-11(10-22-14)15(18)19/h5-10H,1-4H3,(H,18,19)
InChIKeyVOZRUEFQDLSKRP-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.57
Rot. Bonds4

About 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid

5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid (PubChem CID 56798234) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
PubChem CID56798234
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C16H19NO4S2/c1-16(2,3)12-5-7-13(8-6-12)17(4)23(20,21)14-9-11(10-22-14)15(18)19/h5-10H,1-4H3,(H,18,19)
InChIKeyVOZRUEFQDLSKRP-UHFFFAOYSA-N
XLogP3.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid (CID 56798234) is 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid is CN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is VOZRUEFQDLSKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-16(2,3)12-5-7-13(8-6-12)17(4)23(20,21)14-9-11(10-22-14)15(18)19/h5-10H,1-4H3,(H,18,19).
What are the key properties of 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 353.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)-methylsulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 56798234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).