4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid

C14H23NO4S2 — CID 102748162

IUPAC4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESCCCCCCC(C)NS(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C14H23NO4S2/c1-4-5-6-7-8-11(3)15-21(18,19)13-10(2)9-20-12(13)14(16)17/h9,11,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyOPKGFEMEODBNFI-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.39
Rot. Bonds9

About 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid

4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 102748162) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID102748162
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC Name4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESCCCCCCC(C)NS(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C14H23NO4S2/c1-4-5-6-7-8-11(3)15-21(18,19)13-10(2)9-20-12(13)14(16)17/h9,11,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyOPKGFEMEODBNFI-UHFFFAOYSA-N
XLogP3.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.39
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 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid (CID 102748162) is 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid is CCCCCCC(C)NS(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is OPKGFEMEODBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-4-5-6-7-8-11(3)15-21(18,19)13-10(2)9-20-12(13)14(16)17/h9,11,15H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid?
4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 333.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(octan-2-ylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102748162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).