3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid

C13H21NO4S2 — CID 102748093

IUPAC3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid
SMILESCCCCCC(C)NS(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C13H21NO4S2/c1-4-5-6-7-10(3)14-20(17,18)12-9(2)8-19-11(12)13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyDZEDMSRISLTDDN-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.00
Rot. Bonds8

About 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid

3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 102748093) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid
PubChem CID102748093
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid
SMILESCCCCCC(C)NS(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C13H21NO4S2/c1-4-5-6-7-10(3)14-20(17,18)12-9(2)8-19-11(12)13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyDZEDMSRISLTDDN-UHFFFAOYSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid (CID 102748093) is 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid is CCCCCC(C)NS(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is DZEDMSRISLTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-4-5-6-7-10(3)14-20(17,18)12-9(2)8-19-11(12)13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid?
3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).