6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid

C11H16N2O4S2 — CID 113487300

IUPAC6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
SMILESCSCCCCNS(=O)(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C11H16N2O4S2/c1-18-7-3-2-6-13-19(16,17)10-5-4-9(8-12-10)11(14)15/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyBNCBWGRKAWFYCP-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.20
Rot. Bonds8

About 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid

6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid (PubChem CID 113487300) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
PubChem CID113487300
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
SMILESCSCCCCNS(=O)(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C11H16N2O4S2/c1-18-7-3-2-6-13-19(16,17)10-5-4-9(8-12-10)11(14)15/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyBNCBWGRKAWFYCP-UHFFFAOYSA-N
XLogP1.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid
CID 106209006
5-(hydroxymethyl)-N-(6-methylsulfanylhexyl)pyridine-2-sulfonamide
CID 106000682
6-[(5-hydroxy-4-methylpentyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106156055
6-[(4-ethoxy-4-oxobutyl)sulfamoyl]pyridine-3-carboxylic acid
CID 64577123
6-[2-(methylsulfamoyl)ethylsulfamoyl]pyridine-3-carboxylic acid
CID 106334984
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
6-[(3-ethoxy-3-oxopropyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872614
5-(ethylaminomethyl)-N-(3-methylsulfanylpropyl)pyridine-2-sulfonamide
CID 106066192
6-[[(2R)-2-hydroxypropyl]sulfamoyl]pyridine-3-carboxylic acid
CID 98574061
6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 63959923
6-(2,2-diethoxyethylsulfamoyl)pyridine-3-carboxylic acid
CID 79538530
6-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106275719

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid (CID 113487300) is 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid is CSCCCCNS(=O)(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid?
The InChIKey is BNCBWGRKAWFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-18-7-3-2-6-13-19(16,17)10-5-4-9(8-12-10)11(14)15/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid?
6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 113487300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).