4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

C12H13ClN2O4S2 — CID 154787107

IUPAC4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1cc(Cl)cn1C)S(=O)(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C12H13ClN2O4S2/c1-14-5-8(13)3-9(14)6-15(2)21(18,19)10-4-11(12(16)17)20-7-10/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeySJSIXQJJYBGBLD-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.26
Rot. Bonds5

About 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 154787107) has the molecular formula C12H13ClN2O4S2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID154787107
Molecular FormulaC12H13ClN2O4S2
Molecular Weight348.83 g/mol
Exact Mass348.00
IUPAC Name4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1cc(Cl)cn1C)S(=O)(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C12H13ClN2O4S2/c1-14-5-8(13)3-9(14)6-15(2)21(18,19)10-4-11(12(16)17)20-7-10/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeySJSIXQJJYBGBLD-UHFFFAOYSA-N
XLogP2.26
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (CID 154787107) is 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is CN(Cc1cc(Cl)cn1C)S(=O)(=O)c1csc(C(=O)O)c1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is SJSIXQJJYBGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S2/c1-14-5-8(13)3-9(14)6-15(2)21(18,19)10-4-11(12(16)17)20-7-10/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 348.83 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrrol-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 154787107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).